4-bromo-2-(5,6-dimethylbenzimidazol-1-yl)benzoic acid

C16H13BrN2O2 — CID 43364788

IUPAC4-bromo-2-(5,6-dimethylbenzimidazol-1-yl)benzoic acid
SMILESCc1cc2ncn(-c3cc(Br)ccc3C(=O)O)c2cc1C
InChIInChI=1S/C16H13BrN2O2/c1-9-5-13-15(6-10(9)2)19(8-18-13)14-7-11(17)3-4-12(14)16(20)21/h3-8H,1-2H3,(H,20,21)
InChIKeyMWLJLZDFIMBKCL-UHFFFAOYSA-N
MW345.20 g/mol
LogP4.10
Rot. Bonds2

About 4-bromo-2-(5,6-dimethylbenzimidazol-1-yl)benzoic acid

4-bromo-2-(5,6-dimethylbenzimidazol-1-yl)benzoic acid (PubChem CID 43364788) has the molecular formula C16H13BrN2O2 and a molecular weight of 345.20 g/mol. Its IUPAC name is 4-bromo-2-(5,6-dimethylbenzimidazol-1-yl)benzoic acid.

Molecular Properties

Compound Name4-bromo-2-(5,6-dimethylbenzimidazol-1-yl)benzoic acid
PubChem CID43364788
Molecular FormulaC16H13BrN2O2
Molecular Weight345.20 g/mol
Exact Mass344.02
IUPAC Name4-bromo-2-(5,6-dimethylbenzimidazol-1-yl)benzoic acid
SMILESCc1cc2ncn(-c3cc(Br)ccc3C(=O)O)c2cc1C
InChIInChI=1S/C16H13BrN2O2/c1-9-5-13-15(6-10(9)2)19(8-18-13)14-7-11(17)3-4-12(14)16(20)21/h3-8H,1-2H3,(H,20,21)
InChIKeyMWLJLZDFIMBKCL-UHFFFAOYSA-N
XLogP4.10
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.20
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromo-2-nitrophenyl)-5,6-dimethylbenzimidazole
CID 60646142
1-(5-bromo-2-methylphenyl)benzimidazole-5-carboxylic acid
CID 43806541
5-bromo-2-(5,6-dimethylbenzimidazol-1-yl)benzonitrile
CID 114890912
2-(5,6-dimethylbenzimidazol-1-yl)-3-fluorobenzoic acid
CID 62649956
2-(benzimidazol-1-yl)-4-bromobenzamide
CID 114907649
1-(3-bromo-4-pyridinyl)-5,6-dimethylbenzimidazole
CID 104778657
3-(5-bromo-2-fluorophenyl)benzimidazole-5-carboxylic acid
CID 82790695
1-(5-bromo-2-fluorophenyl)benzimidazole-5-carboxylic acid
CID 43566681
4-(5-bromobenzimidazol-1-yl)benzoic acid
CID 167161055
2-(benzimidazol-1-yl)-4-chlorobenzoic acid
CID 63082519
6-(5,6-dimethylbenzimidazol-1-yl)pyrazine-2-carboxylic acid
CID 66455454
2-(4-bromophenyl)-1-(5,6-dimethylbenzimidazol-1-yl)ethanone
CID 4631756

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(5,6-dimethylbenzimidazol-1-yl)benzoic acid?
The IUPAC name of 4-bromo-2-(5,6-dimethylbenzimidazol-1-yl)benzoic acid (CID 43364788) is 4-bromo-2-(5,6-dimethylbenzimidazol-1-yl)benzoic acid.
What is the SMILES notation for 4-bromo-2-(5,6-dimethylbenzimidazol-1-yl)benzoic acid?
The canonical SMILES for 4-bromo-2-(5,6-dimethylbenzimidazol-1-yl)benzoic acid is Cc1cc2ncn(-c3cc(Br)ccc3C(=O)O)c2cc1C.
What is the InChIKey of 4-bromo-2-(5,6-dimethylbenzimidazol-1-yl)benzoic acid?
The InChIKey is MWLJLZDFIMBKCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O2/c1-9-5-13-15(6-10(9)2)19(8-18-13)14-7-11(17)3-4-12(14)16(20)21/h3-8H,1-2H3,(H,20,21).
What are the key properties of 4-bromo-2-(5,6-dimethylbenzimidazol-1-yl)benzoic acid?
4-bromo-2-(5,6-dimethylbenzimidazol-1-yl)benzoic acid has a molecular weight of 345.20 g/mol, XLogP of 4.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(5,6-dimethylbenzimidazol-1-yl)benzoic acid is sourced from PubChem (CID 43364788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).