2-(4,5-dimethylimidazol-1-yl)-5-methylbenzonitrile

C13H13N3 — CID 107928017

IUPAC2-(4,5-dimethylimidazol-1-yl)-5-methylbenzonitrile
SMILESCc1ccc(-n2cnc(C)c2C)c(C#N)c1
InChIInChI=1S/C13H13N3/c1-9-4-5-13(12(6-9)7-14)16-8-15-10(2)11(16)3/h4-6,8H,1-3H3
InChIKeyZVFLYPBCCXMNNH-UHFFFAOYSA-N
MW211.27 g/mol
LogP2.67
Rot. Bonds1

About 2-(4,5-dimethylimidazol-1-yl)-5-methylbenzonitrile

2-(4,5-dimethylimidazol-1-yl)-5-methylbenzonitrile (PubChem CID 107928017) has the molecular formula C13H13N3 and a molecular weight of 211.27 g/mol. Its IUPAC name is 2-(4,5-dimethylimidazol-1-yl)-5-methylbenzonitrile.

Molecular Properties

Compound Name2-(4,5-dimethylimidazol-1-yl)-5-methylbenzonitrile
PubChem CID107928017
Molecular FormulaC13H13N3
Molecular Weight211.27 g/mol
Exact Mass211.11
IUPAC Name2-(4,5-dimethylimidazol-1-yl)-5-methylbenzonitrile
SMILESCc1ccc(-n2cnc(C)c2C)c(C#N)c1
InChIInChI=1S/C13H13N3/c1-9-4-5-13(12(6-9)7-14)16-8-15-10(2)11(16)3/h4-6,8H,1-3H3
InChIKeyZVFLYPBCCXMNNH-UHFFFAOYSA-N
XLogP2.67
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.27
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(4,5-dimethylimidazol-1-yl)-5-methylbenzonitrile 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

1-(2-cyano-4-methylphenyl)pyrrole-2-carbonitrile
CID 107928037
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-5-methylbenzonitrile
CID 107928015
2-bromo-4-(4,5-dimethylimidazol-1-yl)benzonitrile
CID 107276857
[3-(4-chloro-2-cyanophenyl)-5-methylimidazol-4-yl]methyl-trimethylazanium
CID 87440979
[3-(2-cyano-4-fluorophenyl)-5-methylimidazol-4-yl]methyl-trimethylazanium iodide
CID 141147919
[3-[2-cyano-4-(trifluoromethyl)phenyl]-5-methylimidazol-4-yl]methyl-trimethylazanium
CID 87441371
1-(2-cyano-4-methylphenyl)pyrazole-3-carboxylic acid
CID 107931930
2-(3-cyclopropylpyrazol-1-yl)-5-methylbenzonitrile
CID 114016967
3-chloro-4-(4,5-dimethylimidazol-1-yl)aniline
CID 62351582
5-bromo-2-(5,6-dimethylbenzimidazol-1-yl)benzonitrile
CID 114890912
4-(4,5-dimethylimidazol-1-yl)-3-nitrobenzoic acid
CID 55210885
2-(5,6-dimethylbenzimidazol-1-yl)-5-fluorobenzonitrile
CID 63667851

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dimethylimidazol-1-yl)-5-methylbenzonitrile?
The IUPAC name of 2-(4,5-dimethylimidazol-1-yl)-5-methylbenzonitrile (CID 107928017) is 2-(4,5-dimethylimidazol-1-yl)-5-methylbenzonitrile.
What is the SMILES notation for 2-(4,5-dimethylimidazol-1-yl)-5-methylbenzonitrile?
The canonical SMILES for 2-(4,5-dimethylimidazol-1-yl)-5-methylbenzonitrile is Cc1ccc(-n2cnc(C)c2C)c(C#N)c1.
What is the InChIKey of 2-(4,5-dimethylimidazol-1-yl)-5-methylbenzonitrile?
The InChIKey is ZVFLYPBCCXMNNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3/c1-9-4-5-13(12(6-9)7-14)16-8-15-10(2)11(16)3/h4-6,8H,1-3H3.
What are the key properties of 2-(4,5-dimethylimidazol-1-yl)-5-methylbenzonitrile?
2-(4,5-dimethylimidazol-1-yl)-5-methylbenzonitrile has a molecular weight of 211.27 g/mol, XLogP of 2.67, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dimethylimidazol-1-yl)-5-methylbenzonitrile is sourced from PubChem (CID 107928017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).