2-(2-cyclohexyl-4,5-dimethylimidazol-1-yl)acetonitrile

C13H19N3 — CID 66791703

IUPAC2-(2-cyclohexyl-4,5-dimethylimidazol-1-yl)acetonitrile
SMILESCc1nc(C2CCCCC2)n(CC#N)c1C
InChIInChI=1S/C13H19N3/c1-10-11(2)16(9-8-14)13(15-10)12-6-4-3-5-7-12/h12H,3-7,9H2,1-2H3
InChIKeyNMKOHDQZNPXPBF-UHFFFAOYSA-N
MW217.32 g/mol
LogP3.07
Rot. Bonds2

About 2-(2-cyclohexyl-4,5-dimethylimidazol-1-yl)acetonitrile

2-(2-cyclohexyl-4,5-dimethylimidazol-1-yl)acetonitrile (PubChem CID 66791703) has the molecular formula C13H19N3 and a molecular weight of 217.32 g/mol. Its IUPAC name is 2-(2-cyclohexyl-4,5-dimethylimidazol-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(2-cyclohexyl-4,5-dimethylimidazol-1-yl)acetonitrile
PubChem CID66791703
Molecular FormulaC13H19N3
Molecular Weight217.32 g/mol
Exact Mass217.16
IUPAC Name2-(2-cyclohexyl-4,5-dimethylimidazol-1-yl)acetonitrile
SMILESCc1nc(C2CCCCC2)n(CC#N)c1C
InChIInChI=1S/C13H19N3/c1-10-11(2)16(9-8-14)13(15-10)12-6-4-3-5-7-12/h12H,3-7,9H2,1-2H3
InChIKeyNMKOHDQZNPXPBF-UHFFFAOYSA-N
XLogP3.07
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.32
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(2-cyclohexyl-4,5-dimethylimidazol-1-yl)acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclohexyl-4,5-dimethylimidazol-1-yl)acetonitrile?
The IUPAC name of 2-(2-cyclohexyl-4,5-dimethylimidazol-1-yl)acetonitrile (CID 66791703) is 2-(2-cyclohexyl-4,5-dimethylimidazol-1-yl)acetonitrile.
What is the SMILES notation for 2-(2-cyclohexyl-4,5-dimethylimidazol-1-yl)acetonitrile?
The canonical SMILES for 2-(2-cyclohexyl-4,5-dimethylimidazol-1-yl)acetonitrile is Cc1nc(C2CCCCC2)n(CC#N)c1C.
What is the InChIKey of 2-(2-cyclohexyl-4,5-dimethylimidazol-1-yl)acetonitrile?
The InChIKey is NMKOHDQZNPXPBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3/c1-10-11(2)16(9-8-14)13(15-10)12-6-4-3-5-7-12/h12H,3-7,9H2,1-2H3.
What are the key properties of 2-(2-cyclohexyl-4,5-dimethylimidazol-1-yl)acetonitrile?
2-(2-cyclohexyl-4,5-dimethylimidazol-1-yl)acetonitrile has a molecular weight of 217.32 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclohexyl-4,5-dimethylimidazol-1-yl)acetonitrile is sourced from PubChem (CID 66791703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).