1-(5-bromo-2-methylphenyl)-2-oxo-3H-benzimidazole-4-carboxylic acid

C15H11BrN2O3 — CID 115541336

IUPAC1-(5-bromo-2-methylphenyl)-2-oxo-3H-benzimidazole-4-carboxylic acid
SMILESCc1ccc(Br)cc1-n1c(=O)[nH]c2c(C(=O)O)cccc21
InChIInChI=1S/C15H11BrN2O3/c1-8-5-6-9(16)7-12(8)18-11-4-2-3-10(14(19)20)13(11)17-15(18)21/h2-7H,1H3,(H,17,21)(H,19,20)
InChIKeyKNEJZMYFFOKCRG-UHFFFAOYSA-N
MW347.17 g/mol
LogP3.09
Rot. Bonds2

About 1-(5-bromo-2-methylphenyl)-2-oxo-3H-benzimidazole-4-carboxylic acid

1-(5-bromo-2-methylphenyl)-2-oxo-3H-benzimidazole-4-carboxylic acid (PubChem CID 115541336) has the molecular formula C15H11BrN2O3 and a molecular weight of 347.17 g/mol. Its IUPAC name is 1-(5-bromo-2-methylphenyl)-2-oxo-3H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(5-bromo-2-methylphenyl)-2-oxo-3H-benzimidazole-4-carboxylic acid
PubChem CID115541336
Molecular FormulaC15H11BrN2O3
Molecular Weight347.17 g/mol
Exact Mass346.00
IUPAC Name1-(5-bromo-2-methylphenyl)-2-oxo-3H-benzimidazole-4-carboxylic acid
SMILESCc1ccc(Br)cc1-n1c(=O)[nH]c2c(C(=O)O)cccc21
InChIInChI=1S/C15H11BrN2O3/c1-8-5-6-9(16)7-12(8)18-11-4-2-3-10(14(19)20)13(11)17-15(18)21/h2-7H,1H3,(H,17,21)(H,19,20)
InChIKeyKNEJZMYFFOKCRG-UHFFFAOYSA-N
XLogP3.09
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.17
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromo-2-methylphenyl)-2-oxo-3H-benzimidazole-4-carboxylic acid
CID 115541287
1-(2,3-dimethylphenyl)-2-oxo-3H-benzimidazole-4-carboxylic acid
CID 115541232
1-(3-fluoro-4-methylphenyl)-2-oxo-3H-benzimidazole-4-carboxylic acid
CID 115541225
1-(5-bromo-2-methylphenyl)-2,5-dimethylpyrrole-3-carboxylic acid
CID 43805801
1-[(4-bromophenyl)methyl]-2-oxo-3H-benzimidazole-4-carboxylic acid
CID 115541216
2-methyl-3-(2-oxo-3H-benzimidazol-1-yl)benzoic acid
CID 82514443
3-(5-bromo-2-methylphenyl)-4-methyl-1H-imidazol-2-one
CID 165460470
2-oxo-1-pentan-3-yl-3H-benzimidazole-4-carboxylic acid
CID 113331878
7-bromo-9-oxo-10H-acridine-4-carboxylic acid
CID 627079
1-(3-methoxy-2-methylpropyl)-2-oxo-3H-benzimidazole-4-carboxylic acid
CID 115541438
3-(5-chloro-2-methylphenyl)-2-oxo-1H-benzimidazole-5-carboxylic acid
CID 82770175
2-oxo-1-(2,4,4-trimethylpentan-2-yl)-3H-benzimidazole-4-carboxylic acid
CID 115541404

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methylphenyl)-2-oxo-3H-benzimidazole-4-carboxylic acid?
The IUPAC name of 1-(5-bromo-2-methylphenyl)-2-oxo-3H-benzimidazole-4-carboxylic acid (CID 115541336) is 1-(5-bromo-2-methylphenyl)-2-oxo-3H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 1-(5-bromo-2-methylphenyl)-2-oxo-3H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 1-(5-bromo-2-methylphenyl)-2-oxo-3H-benzimidazole-4-carboxylic acid is Cc1ccc(Br)cc1-n1c(=O)[nH]c2c(C(=O)O)cccc21.
What is the InChIKey of 1-(5-bromo-2-methylphenyl)-2-oxo-3H-benzimidazole-4-carboxylic acid?
The InChIKey is KNEJZMYFFOKCRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN2O3/c1-8-5-6-9(16)7-12(8)18-11-4-2-3-10(14(19)20)13(11)17-15(18)21/h2-7H,1H3,(H,17,21)(H,19,20).
What are the key properties of 1-(5-bromo-2-methylphenyl)-2-oxo-3H-benzimidazole-4-carboxylic acid?
1-(5-bromo-2-methylphenyl)-2-oxo-3H-benzimidazole-4-carboxylic acid has a molecular weight of 347.17 g/mol, XLogP of 3.09, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methylphenyl)-2-oxo-3H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 115541336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).