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

C15H11BrN2O2 — CID 81111649

IUPAC2-(2-bromo-5-methylphenyl)-1H-benzimidazole-4-carboxylic acid
SMILESCc1ccc(Br)c(-c2nc3c(C(=O)O)cccc3[nH]2)c1
InChIInChI=1S/C15H11BrN2O2/c1-8-5-6-11(16)10(7-8)14-17-12-4-2-3-9(15(19)20)13(12)18-14/h2-7H,1H3,(H,17,18)(H,19,20)
InChIKeyZLTHZWDDNCSEEA-UHFFFAOYSA-N
MW331.17 g/mol
LogP4.00
Rot. Bonds2

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

2-(2-bromo-5-methylphenyl)-1H-benzimidazole-4-carboxylic acid (PubChem CID 81111649) has the molecular formula C15H11BrN2O2 and a molecular weight of 331.17 g/mol. Its IUPAC name is 2-(2-bromo-5-methylphenyl)-1H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(2-bromo-5-methylphenyl)-1H-benzimidazole-4-carboxylic acid
PubChem CID81111649
Molecular FormulaC15H11BrN2O2
Molecular Weight331.17 g/mol
Exact Mass330.00
IUPAC Name2-(2-bromo-5-methylphenyl)-1H-benzimidazole-4-carboxylic acid
SMILESCc1ccc(Br)c(-c2nc3c(C(=O)O)cccc3[nH]2)c1
InChIInChI=1S/C15H11BrN2O2/c1-8-5-6-11(16)10(7-8)14-17-12-4-2-3-9(15(19)20)13(12)18-14/h2-7H,1H3,(H,17,18)(H,19,20)
InChIKeyZLTHZWDDNCSEEA-UHFFFAOYSA-N
XLogP4.00
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.17
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-5-methylphenyl)-1H-benzimidazole-4-carboxylic acid?
The IUPAC name of 2-(2-bromo-5-methylphenyl)-1H-benzimidazole-4-carboxylic acid (CID 81111649) is 2-(2-bromo-5-methylphenyl)-1H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 2-(2-bromo-5-methylphenyl)-1H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 2-(2-bromo-5-methylphenyl)-1H-benzimidazole-4-carboxylic acid is Cc1ccc(Br)c(-c2nc3c(C(=O)O)cccc3[nH]2)c1.
What is the InChIKey of 2-(2-bromo-5-methylphenyl)-1H-benzimidazole-4-carboxylic acid?
The InChIKey is ZLTHZWDDNCSEEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN2O2/c1-8-5-6-11(16)10(7-8)14-17-12-4-2-3-9(15(19)20)13(12)18-14/h2-7H,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-(2-bromo-5-methylphenyl)-1H-benzimidazole-4-carboxylic acid?
2-(2-bromo-5-methylphenyl)-1H-benzimidazole-4-carboxylic acid has a molecular weight of 331.17 g/mol, XLogP of 4.00, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-5-methylphenyl)-1H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 81111649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).