1-(2-bromo-4-methylphenyl)benzimidazole-5-carboxylic acid

C15H11BrN2O2 — CID 43566633

IUPAC1-(2-bromo-4-methylphenyl)benzimidazole-5-carboxylic acid
SMILESCc1ccc(-n2cnc3cc(C(=O)O)ccc32)c(Br)c1
InChIInChI=1S/C15H11BrN2O2/c1-9-2-4-13(11(16)6-9)18-8-17-12-7-10(15(19)20)3-5-14(12)18/h2-8H,1H3,(H,19,20)
InChIKeyPVLHGWGMOHLXOF-UHFFFAOYSA-N
MW331.17 g/mol
LogP3.79
Rot. Bonds2

About 1-(2-bromo-4-methylphenyl)benzimidazole-5-carboxylic acid

1-(2-bromo-4-methylphenyl)benzimidazole-5-carboxylic acid (PubChem CID 43566633) has the molecular formula C15H11BrN2O2 and a molecular weight of 331.17 g/mol. Its IUPAC name is 1-(2-bromo-4-methylphenyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(2-bromo-4-methylphenyl)benzimidazole-5-carboxylic acid
PubChem CID43566633
Molecular FormulaC15H11BrN2O2
Molecular Weight331.17 g/mol
Exact Mass330.00
IUPAC Name1-(2-bromo-4-methylphenyl)benzimidazole-5-carboxylic acid
SMILESCc1ccc(-n2cnc3cc(C(=O)O)ccc32)c(Br)c1
InChIInChI=1S/C15H11BrN2O2/c1-9-2-4-13(11(16)6-9)18-8-17-12-7-10(15(19)20)3-5-14(12)18/h2-8H,1H3,(H,19,20)
InChIKeyPVLHGWGMOHLXOF-UHFFFAOYSA-N
XLogP3.79
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.17
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-bromo-2-methylphenyl)benzimidazole-5-carboxylic acid
CID 43806541
1-(3-bromo-4-methylphenyl)benzimidazole-5-carboxylic acid
CID 63547813
1-(5-bromo-2-fluorophenyl)benzimidazole-5-carboxylic acid
CID 43566681
1-(3-bromophenyl)benzimidazole-5-carboxylic acid;ethane
CID 143546276
1-(1,5-dimethylpyrazol-3-yl)benzimidazole-5-carboxylic acid
CID 114253802
methyl 1-(2-bromophenyl)benzimidazole-5-carboxylate
CID 67372009
1-(2-propylphenyl)benzimidazole-5-carboxylic acid
CID 63549717
1-(2-methoxy-5-methylphenyl)benzimidazole-5-carboxylate
CID 3519711
4-(5-bromobenzimidazol-1-yl)benzoic acid
CID 167161055
3-(3-bromo-5-methylphenyl)benzimidazole-5-carboxylic acid
CID 107576704
1-(2-fluoro-4-methylphenyl)benzotriazole-5-carboxylic acid
CID 29077192
1-(2,6-dichloro-4-fluorophenyl)benzimidazole-5-carboxylic acid
CID 83078714

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-methylphenyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 1-(2-bromo-4-methylphenyl)benzimidazole-5-carboxylic acid (CID 43566633) is 1-(2-bromo-4-methylphenyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-(2-bromo-4-methylphenyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-(2-bromo-4-methylphenyl)benzimidazole-5-carboxylic acid is Cc1ccc(-n2cnc3cc(C(=O)O)ccc32)c(Br)c1.
What is the InChIKey of 1-(2-bromo-4-methylphenyl)benzimidazole-5-carboxylic acid?
The InChIKey is PVLHGWGMOHLXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN2O2/c1-9-2-4-13(11(16)6-9)18-8-17-12-7-10(15(19)20)3-5-14(12)18/h2-8H,1H3,(H,19,20).
What are the key properties of 1-(2-bromo-4-methylphenyl)benzimidazole-5-carboxylic acid?
1-(2-bromo-4-methylphenyl)benzimidazole-5-carboxylic acid has a molecular weight of 331.17 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-methylphenyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 43566633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).