Summary

IMPPAT Phytochemical identifier: IMPHY013757

Phytochemical name: Valeronitrile

Synonymous chemical names:
butyl cyanide

External chemical identifiers:
CID:8061, ChEMBL:CHEMBL1503158, ZINC:ZINC000002041071, FDASRS:X44H3R47D4, SureChEMBL:SCHEMBL28582, MolPort-001-783-811

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Chemical structure information

SMILES:
CCCCC#N

InChI:
InChI=1S/C5H9N/c1-2-3-4-5-6/h2-4H2,1H3

InChIKey:
RFFFKMOABOFIDF-UHFFFAOYSA-N

DeepSMILES:
CCCCC#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: -0.539

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Chemical structure download