3-(4-bromophenyl)-2-methylbenzimidazole-5-carboxylic acid

C15H11BrN2O2 — CID 82791461

IUPAC3-(4-bromophenyl)-2-methylbenzimidazole-5-carboxylic acid
SMILESCc1nc2ccc(C(=O)O)cc2n1-c1ccc(Br)cc1
InChIInChI=1S/C15H11BrN2O2/c1-9-17-13-7-2-10(15(19)20)8-14(13)18(9)12-5-3-11(16)4-6-12/h2-8H,1H3,(H,19,20)
InChIKeyAWESTWMCOIRWLF-UHFFFAOYSA-N
MW331.17 g/mol
LogP3.79
Rot. Bonds2

About 3-(4-bromophenyl)-2-methylbenzimidazole-5-carboxylic acid

3-(4-bromophenyl)-2-methylbenzimidazole-5-carboxylic acid (PubChem CID 82791461) has the molecular formula C15H11BrN2O2 and a molecular weight of 331.17 g/mol. Its IUPAC name is 3-(4-bromophenyl)-2-methylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(4-bromophenyl)-2-methylbenzimidazole-5-carboxylic acid
PubChem CID82791461
Molecular FormulaC15H11BrN2O2
Molecular Weight331.17 g/mol
Exact Mass330.00
IUPAC Name3-(4-bromophenyl)-2-methylbenzimidazole-5-carboxylic acid
SMILESCc1nc2ccc(C(=O)O)cc2n1-c1ccc(Br)cc1
InChIInChI=1S/C15H11BrN2O2/c1-9-17-13-7-2-10(15(19)20)8-14(13)18(9)12-5-3-11(16)4-6-12/h2-8H,1H3,(H,19,20)
InChIKeyAWESTWMCOIRWLF-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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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-2-methylbenzimidazole-5-carboxylic acid?
The IUPAC name of 3-(4-bromophenyl)-2-methylbenzimidazole-5-carboxylic acid (CID 82791461) is 3-(4-bromophenyl)-2-methylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 3-(4-bromophenyl)-2-methylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 3-(4-bromophenyl)-2-methylbenzimidazole-5-carboxylic acid is Cc1nc2ccc(C(=O)O)cc2n1-c1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenyl)-2-methylbenzimidazole-5-carboxylic acid?
The InChIKey is AWESTWMCOIRWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN2O2/c1-9-17-13-7-2-10(15(19)20)8-14(13)18(9)12-5-3-11(16)4-6-12/h2-8H,1H3,(H,19,20).
What are the key properties of 3-(4-bromophenyl)-2-methylbenzimidazole-5-carboxylic acid?
3-(4-bromophenyl)-2-methylbenzimidazole-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-(4-bromophenyl)-2-methylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 82791461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).