2-cyclohexylidene-2-(3,4-dimethylphenyl)acetonitrile

C16H19N — CID 175476734

IUPAC2-cyclohexylidene-2-(3,4-dimethylphenyl)acetonitrile
SMILESCc1ccc(C(C#N)=C2CCCCC2)cc1C
InChIInChI=1S/C16H19N/c1-12-8-9-15(10-13(12)2)16(11-17)14-6-4-3-5-7-14/h8-10H,3-7H2,1-2H3
InChIKeyHJHGFGWTLPTFLM-UHFFFAOYSA-N
MW225.34 g/mol
LogP4.54
Rot. Bonds1

About 2-cyclohexylidene-2-(3,4-dimethylphenyl)acetonitrile

2-cyclohexylidene-2-(3,4-dimethylphenyl)acetonitrile (PubChem CID 175476734) has the molecular formula C16H19N and a molecular weight of 225.34 g/mol. Its IUPAC name is 2-cyclohexylidene-2-(3,4-dimethylphenyl)acetonitrile.

Molecular Properties

Compound Name2-cyclohexylidene-2-(3,4-dimethylphenyl)acetonitrile
PubChem CID175476734
Molecular FormulaC16H19N
Molecular Weight225.34 g/mol
Exact Mass225.15
IUPAC Name2-cyclohexylidene-2-(3,4-dimethylphenyl)acetonitrile
SMILESCc1ccc(C(C#N)=C2CCCCC2)cc1C
InChIInChI=1S/C16H19N/c1-12-8-9-15(10-13(12)2)16(11-17)14-6-4-3-5-7-14/h8-10H,3-7H2,1-2H3
InChIKeyHJHGFGWTLPTFLM-UHFFFAOYSA-N
XLogP4.54
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.34
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze 2-cyclohexylidene-2-(3,4-dimethylphenyl)acetonitrile with MolForge

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

Launch Full Analysis

Related Compounds

2-cyclohexylidene-2-(3,4-dichlorophenyl)acetonitrile
CID 117063466
2-cyclopentylidene-2-(2-methylphenyl)acetonitrile
CID 67453590
2-cycloheptylidene-2-(2-methylcyclohexen-1-yl)acetonitrile
CID 121397019
3-chloro-3-(3,4-dimethylphenyl)-2-methylprop-2-enenitrile
CID 76922430
2-(3,4-dimethylbenzoyl)cyclohexene-1-carboxylic acid
CID 146004410
2-cyclopentylidene-2-[4-(2,5-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]acetonitrile
CID 9356520
1-[(3,4-dimethylphenyl)methyl]cyclooctane-1-carbonitrile
CID 80601404
2-[1-(3,4-dimethylphenyl)-2-(4-methoxyphenyl)ethylidene]propanedinitrile
CID 154138757
2-chloro-1-(3,4-dimethylphenyl)-2,2-difluoroethanone
CID 91636142
2-cyclopentylidene-2-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]acetonitrile
CID 9356521
2-(3,4-dimethylbenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 47052852
1-(3,4-dimethylphenyl)-2-piperidin-1-ylethane-1,2-dione
CID 82118303

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexylidene-2-(3,4-dimethylphenyl)acetonitrile?
The IUPAC name of 2-cyclohexylidene-2-(3,4-dimethylphenyl)acetonitrile (CID 175476734) is 2-cyclohexylidene-2-(3,4-dimethylphenyl)acetonitrile.
What is the SMILES notation for 2-cyclohexylidene-2-(3,4-dimethylphenyl)acetonitrile?
The canonical SMILES for 2-cyclohexylidene-2-(3,4-dimethylphenyl)acetonitrile is Cc1ccc(C(C#N)=C2CCCCC2)cc1C.
What is the InChIKey of 2-cyclohexylidene-2-(3,4-dimethylphenyl)acetonitrile?
The InChIKey is HJHGFGWTLPTFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N/c1-12-8-9-15(10-13(12)2)16(11-17)14-6-4-3-5-7-14/h8-10H,3-7H2,1-2H3.
What are the key properties of 2-cyclohexylidene-2-(3,4-dimethylphenyl)acetonitrile?
2-cyclohexylidene-2-(3,4-dimethylphenyl)acetonitrile has a molecular weight of 225.34 g/mol, XLogP of 4.54, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexylidene-2-(3,4-dimethylphenyl)acetonitrile is sourced from PubChem (CID 175476734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).