Summary

IMPPAT Phytochemical identifier: IMPHY017021

Phytochemical name: Heptanenitrile

Synonymous chemical names:
heptanonitrile, n-hexyl cyanide

External chemical identifiers:
CID:12372, ChEMBL:CHEMBL1231869, ZINC:ZINC000001577185, FDASRS:UA4Z3QT98A, SureChEMBL:SCHEMBL130441, MolPort-001-759-306

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Chemical structure information

SMILES:
CCCCCCC#N

InChI:
InChI=1S/C7H13N/c1-2-3-4-5-6-7-8/h2-6H2,1H3

InChIKey:
SDAXRHHPNYTELL-UHFFFAOYSA-N

DeepSMILES:
CCCCCCC#N

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: Fatty acids

NP Classifier Superclass: Fatty acyls

NP Classifier Class: Hydrocarbons

NP-Likeness score: -0.028

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Chemical structure download