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Showing metabocard for Isobutyronitrile (HMDB0341484)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2023-03-30 17:55:15 UTC
Update Date2023-03-30 17:55:16 UTC
HMDB IDHMDB0341484
Secondary Accession NumbersNone
Metabolite Identification
Common NameIsobutyronitrile
Descriptionisobutyronitrile, also known as isopropyl nitrile or 2-cyanopropane, belongs to the class of organic compounds known as nitriles. Nitriles are compounds having the structure RC#N; thus C-substituted derivatives of hydrocyanic acid, HC#N. isobutyronitrile is possibly neutral. An aliphatic nitrile that is acetonitrile in which two of the hydrogens have been replaced by methyl groups.
Structure
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MOLSDFPDBSMILESInChI

MOL for HMDB0341484 (Isobutyronitrile)


  Mrv1572004191601092D          

  5  4  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  3  0  0  0  0
M  END
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3D MOL for HMDB0341484 (Isobutyronitrile)

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3D SDF for HMDB0341484 (Isobutyronitrile)

  Mrv1572004191601092D          

  5  4  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  3  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0341484

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C4H7N/c1-4(2)3-5/h4H,1-2H3

> <INCHI_KEY>
LRDFRRGEGBBSRN-UHFFFAOYSA-N

> <FORMULA>
C4H7N

> <MOLECULAR_WEIGHT>
69.107

> <EXACT_MASS>
69.057849229

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
8.042982631041825

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylpropanenitrile

> <ALOGPS_LOGP>
0.50

> <JCHEM_LOGP>
1.0781252776666668

> <ALOGPS_LOGS>
-0.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
23.79

> <JCHEM_REFRACTIVITY>
20.8244

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.03e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isobutyronitrile

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for HMDB0341484 (Isobutyronitrile)
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PDB for HMDB0341484 (Isobutyronitrile)
HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.080  -0.000   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
CONECT    1    4                                                            
CONECT    2    4                                                            
CONECT    3    4    5                                                       
CONECT    4    1    2    3                                                  
CONECT    5    3                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END

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3D PDB for HMDB0341484 (Isobutyronitrile)
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SMILES for HMDB0341484 (Isobutyronitrile)
CC(C)C#N
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INCHI for HMDB0341484 (Isobutyronitrile)
InChI=1S/C4H7N/c1-4(2)3-5/h4H,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-Cyano-1-methylethaneChEBI
2-CyanopropaneChEBI
2-Methylpropane nitrileChEBI
2-MethylpropanenitrileChEBI
2-MethylpropionitrileChEBI
alpha-MethylpropanenitrileChEBI
DimethylacetonitrileChEBI
Isopropyl cyanideChEBI
Isopropyl nitrileChEBI
IsopropylnitrileChEBI
a-MethylpropanenitrileGenerator
Α-methylpropanenitrileGenerator
IsobutyronitrileMetaCyc
Chemical FormulaC4H7N
Average Molecular Weight69.107
Monoisotopic Molecular Weight69.057849229
IUPAC Name2-methylpropanenitrile
Traditional Nameisobutyronitrile
CAS Registry NumberNot Available
SMILES
CC(C)C#N
InChI Identifier
InChI=1S/C4H7N/c1-4(2)3-5/h4H,1-2H3
InChI KeyLRDFRRGEGBBSRN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as nitriles. Nitriles are compounds having the structure RC#N; thus C-substituted derivatives of hydrocyanic acid, HC#N.
KingdomOrganic compounds  
Super ClassOrganic nitrogen compounds  
ClassOrganonitrogen compounds  
Sub ClassOrganic cyanides  
Direct ParentNitriles  
Alternative Parents
Substituents
  • Nitrile
    • 

  • Carbonitrile
    • 

  • Organopnictogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP0.5ALOGPS
logP1.08ChemAxon
logS-0.36ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area23.79 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity20.82 m³·mol⁻¹ChemAxon
Polarizability8.04 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties
Predicted Retention Times 
Not Available
Predicted Kovats Retention Indices
Not Available
Spectra
MS/MS Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutyronitrile  10V, Positive-QTOFsplash10-00di-9000000000-4cff58ff8c6afc3e48cb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutyronitrile  20V, Positive-QTOFsplash10-00di-9000000000-c038a1d1d275ae6de5be2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutyronitrile  40V, Positive-QTOFsplash10-0udl-9000000000-4c918760a9f19579ad2a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutyronitrile  10V, Negative-QTOFsplash10-014i-9000000000-d90e70a46f4925189d052016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutyronitrile  20V, Negative-QTOFsplash10-014i-9000000000-e87b2915961002b2976a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutyronitrile  40V, Negative-QTOFsplash10-014i-9000000000-72d9b653bba7c3a1b6ec2016-08-03Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC02420  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkIsopropyl_cyanide  
METLIN IDNot Available
PubChem Compound6559  
PDB IDNot Available
ChEBI ID28638  
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available