3-(5-bromo-4-methyl-2-phenylimidazol-1-yl)propanenitrile

C13H12BrN3 — CID 101322755

IUPAC3-(5-bromo-4-methyl-2-phenylimidazol-1-yl)propanenitrile
SMILESCc1nc(-c2ccccc2)n(CCC#N)c1Br
InChIInChI=1S/C13H12BrN3/c1-10-12(14)17(9-5-8-15)13(16-10)11-6-3-2-4-7-11/h2-4,6-7H,5,9H2,1H3
InChIKeyVAAGREAVYHGTBZ-UHFFFAOYSA-N
MW290.16 g/mol
LogP3.53
Rot. Bonds3

About 3-(5-bromo-4-methyl-2-phenylimidazol-1-yl)propanenitrile

3-(5-bromo-4-methyl-2-phenylimidazol-1-yl)propanenitrile (PubChem CID 101322755) has the molecular formula C13H12BrN3 and a molecular weight of 290.16 g/mol. Its IUPAC name is 3-(5-bromo-4-methyl-2-phenylimidazol-1-yl)propanenitrile.

Molecular Properties

Compound Name3-(5-bromo-4-methyl-2-phenylimidazol-1-yl)propanenitrile
PubChem CID101322755
Molecular FormulaC13H12BrN3
Molecular Weight290.16 g/mol
Exact Mass289.02
IUPAC Name3-(5-bromo-4-methyl-2-phenylimidazol-1-yl)propanenitrile
SMILESCc1nc(-c2ccccc2)n(CCC#N)c1Br
InChIInChI=1S/C13H12BrN3/c1-10-12(14)17(9-5-8-15)13(16-10)11-6-3-2-4-7-11/h2-4,6-7H,5,9H2,1H3
InChIKeyVAAGREAVYHGTBZ-UHFFFAOYSA-N
XLogP3.53
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.16
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-bromo-4-methyl-2-phenylimidazol-1-yl)propanenitrile
CID 101322754
4-(2-phenylbenzimidazol-1-yl)butanenitrile
CID 82150408
1-dodecyl-4,5-dimethyl-2-phenylimidazole
CID 20532413
3-[5,6-dimethyl-2-(4-methylphenyl)benzimidazol-1-yl]propanenitrile
CID 82145204
3-(4-benzyl-2-phenylimidazol-1-yl)propanenitrile
CID 174997798
1-butyl-4,5-dimethyl-2-phenylimidazole
CID 122623668
3-(5-nitro-2-phenylbenzimidazol-1-yl)propanenitrile;3-(6-nitro-2-phenylbenzimidazol-1-yl)propanenitrile
CID 158928546
3-[2-(3-chlorophenyl)benzimidazol-1-yl]propanenitrile
CID 82144803
2-(3-benzyl-5-chloro-2-phenylimidazol-4-yl)acetonitrile
CID 15099388
3-(2-oxo-6-phenyl-1-pyridinyl)propanenitrile
CID 23269812
3-(5-methyl-7-oxo-2-phenylpyrazolo[1,5-a]pyrimidin-4-yl)propanenitrile
CID 35433291
3-[2-(3,4-dichlorophenyl)benzimidazol-1-yl]propanenitrile
CID 94747257

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-4-methyl-2-phenylimidazol-1-yl)propanenitrile?
The IUPAC name of 3-(5-bromo-4-methyl-2-phenylimidazol-1-yl)propanenitrile (CID 101322755) is 3-(5-bromo-4-methyl-2-phenylimidazol-1-yl)propanenitrile.
What is the SMILES notation for 3-(5-bromo-4-methyl-2-phenylimidazol-1-yl)propanenitrile?
The canonical SMILES for 3-(5-bromo-4-methyl-2-phenylimidazol-1-yl)propanenitrile is Cc1nc(-c2ccccc2)n(CCC#N)c1Br.
What is the InChIKey of 3-(5-bromo-4-methyl-2-phenylimidazol-1-yl)propanenitrile?
The InChIKey is VAAGREAVYHGTBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3/c1-10-12(14)17(9-5-8-15)13(16-10)11-6-3-2-4-7-11/h2-4,6-7H,5,9H2,1H3.
What are the key properties of 3-(5-bromo-4-methyl-2-phenylimidazol-1-yl)propanenitrile?
3-(5-bromo-4-methyl-2-phenylimidazol-1-yl)propanenitrile has a molecular weight of 290.16 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-4-methyl-2-phenylimidazol-1-yl)propanenitrile is sourced from PubChem (CID 101322755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).