2-[2-(3,4-dimethylphenyl)-1H-imidazol-5-yl]acetonitrile

C13H13N3 — CID 130296755

IUPAC2-[2-(3,4-dimethylphenyl)-1H-imidazol-5-yl]acetonitrile
SMILESCc1ccc(-c2ncc(CC#N)[nH]2)cc1C
InChIInChI=1S/C13H13N3/c1-9-3-4-11(7-10(9)2)13-15-8-12(16-13)5-6-14/h3-4,7-8H,5H2,1-2H3,(H,15,16)
InChIKeyGPVUDEZFKDVUEH-UHFFFAOYSA-N
MW211.27 g/mol
LogP2.76
Rot. Bonds2

About 2-[2-(3,4-dimethylphenyl)-1H-imidazol-5-yl]acetonitrile

2-[2-(3,4-dimethylphenyl)-1H-imidazol-5-yl]acetonitrile (PubChem CID 130296755) has the molecular formula C13H13N3 and a molecular weight of 211.27 g/mol. Its IUPAC name is 2-[2-(3,4-dimethylphenyl)-1H-imidazol-5-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-(3,4-dimethylphenyl)-1H-imidazol-5-yl]acetonitrile
PubChem CID130296755
Molecular FormulaC13H13N3
Molecular Weight211.27 g/mol
Exact Mass211.11
IUPAC Name2-[2-(3,4-dimethylphenyl)-1H-imidazol-5-yl]acetonitrile
SMILESCc1ccc(-c2ncc(CC#N)[nH]2)cc1C
InChIInChI=1S/C13H13N3/c1-9-3-4-11(7-10(9)2)13-15-8-12(16-13)5-6-14/h3-4,7-8H,5H2,1-2H3,(H,15,16)
InChIKeyGPVUDEZFKDVUEH-UHFFFAOYSA-N
XLogP2.76
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.27
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-(3,4-dimethoxyphenyl)-1H-imidazol-5-yl]acetonitrile
CID 82386420
[2-(3,4-dimethylphenyl)-1H-imidazol-5-yl]methanol
CID 63108319
2-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-imidazol-5-yl]acetonitrile
CID 130296779
2-[2-(3-bromophenyl)-1H-imidazol-5-yl]acetonitrile
CID 82380050
2-(2-methyl-1H-imidazol-5-yl)acetonitrile
CID 22359359
sodium;5-(chloromethyl)-2-phenyl-1H-imidazole;2-(2-phenyl-1H-imidazol-5-yl)acetonitrile;cyanide;hydrochloride
CID 159857019
[2-(4-methoxy-3-methylphenyl)-1H-imidazol-5-yl]methanol
CID 63108344
2-[4-(3,4-dimethylphenyl)pyrimidin-2-yl]acetonitrile
CID 116900946
2-[2-(3,4-dimethylphenyl)phenyl]acetonitrile
CID 82107009
2-[2-(4-methyl-3-nitrophenyl)-1H-imidazol-5-yl]ethanamine
CID 24764108
2-[2-(3,4-dimethylphenyl)-1,3-thiazol-4-yl]acetonitrile
CID 116889988
2-(4-chlorophenyl)-5-ethyl-1H-imidazole
CID 90782156

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethylphenyl)-1H-imidazol-5-yl]acetonitrile?
The IUPAC name of 2-[2-(3,4-dimethylphenyl)-1H-imidazol-5-yl]acetonitrile (CID 130296755) is 2-[2-(3,4-dimethylphenyl)-1H-imidazol-5-yl]acetonitrile.
What is the SMILES notation for 2-[2-(3,4-dimethylphenyl)-1H-imidazol-5-yl]acetonitrile?
The canonical SMILES for 2-[2-(3,4-dimethylphenyl)-1H-imidazol-5-yl]acetonitrile is Cc1ccc(-c2ncc(CC#N)[nH]2)cc1C.
What is the InChIKey of 2-[2-(3,4-dimethylphenyl)-1H-imidazol-5-yl]acetonitrile?
The InChIKey is GPVUDEZFKDVUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3/c1-9-3-4-11(7-10(9)2)13-15-8-12(16-13)5-6-14/h3-4,7-8H,5H2,1-2H3,(H,15,16).
What are the key properties of 2-[2-(3,4-dimethylphenyl)-1H-imidazol-5-yl]acetonitrile?
2-[2-(3,4-dimethylphenyl)-1H-imidazol-5-yl]acetonitrile has a molecular weight of 211.27 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethylphenyl)-1H-imidazol-5-yl]acetonitrile is sourced from PubChem (CID 130296755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).