Summary

IMPPAT Phytochemical identifier: IMPHY017480

Phytochemical name: Dicyclohexylmalononitrile

Synonymous chemical names:
propanedinitrile,dicyclohexyl

External chemical identifiers:
CID:557872, SureChEMBL:SCHEMBL13741727

---

Chemical structure information

SMILES:
N#CC(C1CCCCC1)(C1CCCCC1)C#N

InChI:
InChI=1S/C15H22N2/c16-11-15(12-17,13-7-3-1-4-8-13)14-9-5-2-6-10-14/h13-14H,1-10H2

InChIKey:
IBFSBJXZXIXAEQ-UHFFFAOYSA-N

DeepSMILES:
N#CCCCCCCC6))))))CCCCCC6))))))C#N

Functional groups:
CC#N

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC(CC2CCCCC2)CC1

Scaffold Graph/Node level:
C1CCC(CC2CCCCC2)CC1

Scaffold Graph level:
C1CCC(CC2CCCCC2)CC1

---

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: -0.196

---

Chemical structure download