Summary

IMPPAT Phytochemical identifier: IMPHY015387

Phytochemical name: 5-Methylhexanenitrile

Synonymous chemical names:
4-methylpentyl cyanide, 5-methyl hexanenitrile, 5-metyl hexanenitrile

External chemical identifiers:
CID:29593, ZINC:ZINC000002016731, SureChEMBL:SCHEMBL127102, MolPort-013-681-739

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Chemical structure information

SMILES:
N#CCCCC(C)C

InChI:
InChI=1S/C7H13N/c1-7(2)5-3-4-6-8/h7H,3-5H2,1-2H3

InChIKey:
CHWIKAJVZUSSML-UHFFFAOYSA-N

DeepSMILES:
N#CCCCCC)C

Functional groups:
CC#N

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic nitrogen compounds

ClassyFire Class: Organonitrogen compounds

ClassyFire Subclass: Organic cyanides

NP Classifier Biosynthetic pathway: Amino acids and Peptides, Shikimates and Phenylpropanoids

NP Classifier Superclass: Small peptides

NP Classifier Class: Aminoacids

NP-Likeness score: 0.057

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Chemical structure download