Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID011258

Phytochemical name: Hexanenitrile

Synonymous chemical names:
hexanenitrile

External chemical identifiers:
CID:CID_12352, ZINC:ZINC000001587817, FDASRS:S1XKP5498P, SureChEMBL:SCHEMBL21555

---

Chemical structure information

SMILES:
CCCCCC#N

InChI:
InChI=1S/C6H11N/c1-2-3-4-5-6-7/h2-5H2,1H3

InChIKey:
AILKHAQXUAOOFU-UHFFFAOYSA-N

DeepSMILES:
CCCCCC#N

Functional groups:
CC#N

Link to spectral information:
MSBNK-Fac_Eng_Univ_Tokyo-JP004004

---

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: -0.184

---

Chemical structure download