5-bromo-2-(5,6-dimethylbenzimidazol-1-yl)benzonitrile

C16H12BrN3 — CID 114890912

IUPAC5-bromo-2-(5,6-dimethylbenzimidazol-1-yl)benzonitrile
SMILESCc1cc2ncn(-c3ccc(Br)cc3C#N)c2cc1C
InChIInChI=1S/C16H12BrN3/c1-10-5-14-16(6-11(10)2)20(9-19-14)15-4-3-13(17)7-12(15)8-18/h3-7,9H,1-2H3
InChIKeyGPKFFSRTEWHUST-UHFFFAOYSA-N
MW326.20 g/mol
LogP4.28
Rot. Bonds1

About 5-bromo-2-(5,6-dimethylbenzimidazol-1-yl)benzonitrile

5-bromo-2-(5,6-dimethylbenzimidazol-1-yl)benzonitrile (PubChem CID 114890912) has the molecular formula C16H12BrN3 and a molecular weight of 326.20 g/mol. Its IUPAC name is 5-bromo-2-(5,6-dimethylbenzimidazol-1-yl)benzonitrile.

Molecular Properties

Compound Name5-bromo-2-(5,6-dimethylbenzimidazol-1-yl)benzonitrile
PubChem CID114890912
Molecular FormulaC16H12BrN3
Molecular Weight326.20 g/mol
Exact Mass325.02
IUPAC Name5-bromo-2-(5,6-dimethylbenzimidazol-1-yl)benzonitrile
SMILESCc1cc2ncn(-c3ccc(Br)cc3C#N)c2cc1C
InChIInChI=1S/C16H12BrN3/c1-10-5-14-16(6-11(10)2)20(9-19-14)15-4-3-13(17)7-12(15)8-18/h3-7,9H,1-2H3
InChIKeyGPKFFSRTEWHUST-UHFFFAOYSA-N
XLogP4.28
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.20
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5,6-dimethylbenzimidazol-1-yl)-5-fluorobenzonitrile
CID 63667851
3-(4-bromo-2-cyanophenyl)benzimidazole-5-carboxylic acid
CID 82778261
1-(4-bromo-2-nitrophenyl)-5,6-dimethylbenzimidazole
CID 60646142
4-(5,6-dimethylbenzimidazol-1-yl)-3-fluorobenzonitrile
CID 43657383
4-bromo-2-(5,6-dimethylbenzimidazol-1-yl)benzoic acid
CID 43364788
1-(3-bromo-4-pyridinyl)-5,6-dimethylbenzimidazole
CID 104778657
5-bromo-2-(2,5-dimethylpyrrol-1-yl)benzonitrile
CID 82708807
4-bromo-2-(5,6-dimethylbenzimidazol-1-yl)-5-fluoroaniline
CID 116736349
3-(difluoromethyl)-4-(5,6-dimethylbenzimidazol-1-yl)aniline
CID 63735663
1-[4-(bromomethyl)-2-chlorophenyl]-5,6-dimethylbenzimidazole
CID 107085713
1-[3,5-bis(5,6-dimethylbenzimidazol-1-yl)-2,4,6-trimethylphenyl]-5,6-dimethylbenzimidazole
CID 122202423
1-(5-bromo-2-methylphenyl)benzimidazole-5-carboxylic acid
CID 43806541

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(5,6-dimethylbenzimidazol-1-yl)benzonitrile?
The IUPAC name of 5-bromo-2-(5,6-dimethylbenzimidazol-1-yl)benzonitrile (CID 114890912) is 5-bromo-2-(5,6-dimethylbenzimidazol-1-yl)benzonitrile.
What is the SMILES notation for 5-bromo-2-(5,6-dimethylbenzimidazol-1-yl)benzonitrile?
The canonical SMILES for 5-bromo-2-(5,6-dimethylbenzimidazol-1-yl)benzonitrile is Cc1cc2ncn(-c3ccc(Br)cc3C#N)c2cc1C.
What is the InChIKey of 5-bromo-2-(5,6-dimethylbenzimidazol-1-yl)benzonitrile?
The InChIKey is GPKFFSRTEWHUST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN3/c1-10-5-14-16(6-11(10)2)20(9-19-14)15-4-3-13(17)7-12(15)8-18/h3-7,9H,1-2H3.
What are the key properties of 5-bromo-2-(5,6-dimethylbenzimidazol-1-yl)benzonitrile?
5-bromo-2-(5,6-dimethylbenzimidazol-1-yl)benzonitrile has a molecular weight of 326.20 g/mol, XLogP of 4.28, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(5,6-dimethylbenzimidazol-1-yl)benzonitrile is sourced from PubChem (CID 114890912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).