3-(3-bromo-5-methylphenyl)benzimidazole-5-carboxylic acid

C15H11BrN2O2 — CID 107576704

IUPAC3-(3-bromo-5-methylphenyl)benzimidazole-5-carboxylic acid
SMILESCc1cc(Br)cc(-n2cnc3ccc(C(=O)O)cc32)c1
InChIInChI=1S/C15H11BrN2O2/c1-9-4-11(16)7-12(5-9)18-8-17-13-3-2-10(15(19)20)6-14(13)18/h2-8H,1H3,(H,19,20)
InChIKeyYKYVIMGKPGSUSZ-UHFFFAOYSA-N
MW331.17 g/mol
LogP3.79
Rot. Bonds2

About 3-(3-bromo-5-methylphenyl)benzimidazole-5-carboxylic acid

3-(3-bromo-5-methylphenyl)benzimidazole-5-carboxylic acid (PubChem CID 107576704) has the molecular formula C15H11BrN2O2 and a molecular weight of 331.17 g/mol. Its IUPAC name is 3-(3-bromo-5-methylphenyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(3-bromo-5-methylphenyl)benzimidazole-5-carboxylic acid
PubChem CID107576704
Molecular FormulaC15H11BrN2O2
Molecular Weight331.17 g/mol
Exact Mass330.00
IUPAC Name3-(3-bromo-5-methylphenyl)benzimidazole-5-carboxylic acid
SMILESCc1cc(Br)cc(-n2cnc3ccc(C(=O)O)cc32)c1
InChIInChI=1S/C15H11BrN2O2/c1-9-4-11(16)7-12(5-9)18-8-17-13-3-2-10(15(19)20)6-14(13)18/h2-8H,1H3,(H,19,20)
InChIKeyYKYVIMGKPGSUSZ-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

3-(4-iodophenyl)benzimidazole-5-carboxylic acid
CID 82790830
3-(3-bromo-5-methylphenyl)benzimidazole-4-carboxylic acid
CID 107576705
3-(3-chlorophenyl)benzimidazole-5-carboxylic acid
CID 82790283
3-(5-bromo-2-fluorophenyl)benzimidazole-5-carboxylic acid
CID 82790695
1-(3-bromophenyl)benzimidazole-5-carboxylic acid;ethane
CID 143546276
1-(3-bromo-5-methylphenyl)benzotriazole-5-carboxylic acid
CID 107584130
3-(2,3-dimethylphenyl)benzimidazole-5-carboxylic acid
CID 82790901
3-(4-bromo-2-cyanophenyl)benzimidazole-5-carboxylic acid
CID 82778261
1-(3-bromo-4-methylphenyl)benzimidazole-5-carboxylic acid
CID 63547813
3-(2,5-dichloro-4-methylphenyl)benzimidazole-5-carboxylic acid
CID 104727768
4-(5-bromobenzimidazol-1-yl)benzoic acid
CID 167161055
1-(3-bromo-5-tert-butylphenyl)-6-tert-butylbenzimidazole
CID 155606572

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-5-methylphenyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 3-(3-bromo-5-methylphenyl)benzimidazole-5-carboxylic acid (CID 107576704) is 3-(3-bromo-5-methylphenyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 3-(3-bromo-5-methylphenyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 3-(3-bromo-5-methylphenyl)benzimidazole-5-carboxylic acid is Cc1cc(Br)cc(-n2cnc3ccc(C(=O)O)cc32)c1.
What is the InChIKey of 3-(3-bromo-5-methylphenyl)benzimidazole-5-carboxylic acid?
The InChIKey is YKYVIMGKPGSUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN2O2/c1-9-4-11(16)7-12(5-9)18-8-17-13-3-2-10(15(19)20)6-14(13)18/h2-8H,1H3,(H,19,20).
What are the key properties of 3-(3-bromo-5-methylphenyl)benzimidazole-5-carboxylic acid?
3-(3-bromo-5-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 3-(3-bromo-5-methylphenyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 107576704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).