Summary

IMPPAT Phytochemical identifier: IMPHY017270

Phytochemical name: Octanenitrile

Synonymous chemical names:
octanonitrile

External chemical identifiers:
CID:31286, ChEMBL:CHEMBL3183772, ZINC:ZINC000001686986, FDASRS:D6646V87PY, SureChEMBL:SCHEMBL441, MolPort-001-783-812

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Chemical structure information

SMILES:
CCCCCCCC#N

InChI:
InChI=1S/C8H15N/c1-2-3-4-5-6-7-8-9/h2-7H2,1H3

InChIKey:
YSIMAPNUZAVQER-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCC#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: -0.025

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Chemical structure download