2-bromo-4-methyl-1H-benzimidazole-5-carboxylic acid

C9H7BrN2O2 — CID 130051813

IUPAC2-bromo-4-methyl-1H-benzimidazole-5-carboxylic acid
SMILESCc1c(C(=O)O)ccc2[nH]c(Br)nc12
InChIInChI=1S/C9H7BrN2O2/c1-4-5(8(13)14)2-3-6-7(4)12-9(10)11-6/h2-3H,1H3,(H,11,12)(H,13,14)
InChIKeyMNTQBHUDEXLRSR-UHFFFAOYSA-N
MW255.07 g/mol
LogP2.33
Rot. Bonds1

About 2-bromo-4-methyl-1H-benzimidazole-5-carboxylic acid

2-bromo-4-methyl-1H-benzimidazole-5-carboxylic acid (PubChem CID 130051813) has the molecular formula C9H7BrN2O2 and a molecular weight of 255.07 g/mol. Its IUPAC name is 2-bromo-4-methyl-1H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-bromo-4-methyl-1H-benzimidazole-5-carboxylic acid
PubChem CID130051813
Molecular FormulaC9H7BrN2O2
Molecular Weight255.07 g/mol
Exact Mass253.97
IUPAC Name2-bromo-4-methyl-1H-benzimidazole-5-carboxylic acid
SMILESCc1c(C(=O)O)ccc2[nH]c(Br)nc12
InChIInChI=1S/C9H7BrN2O2/c1-4-5(8(13)14)2-3-6-7(4)12-9(10)11-6/h2-3H,1H3,(H,11,12)(H,13,14)
InChIKeyMNTQBHUDEXLRSR-UHFFFAOYSA-N
XLogP2.33
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.07
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2,4-dibromo-1H-benzimidazole-5-carboxylic acid
CID 131190484
2,3-dimethylterephthalic acid
CID 158313107
6-bromo-1-methylnaphthalene-2-carboxylic acid
CID 53420865
2,7-dimethylindazole-6-carboxylic acid
CID 117110179
4-methyl-1H-indole-5-carboxylic acid
CID 58820277
2-bromo-3,4-dimethylbenzoic acid
CID 20520739
2-tert-butyl-1H-benzimidazole-4-carboxylic acid
CID 58856136
2-tert-butyl-1H-benzimidazole-4-carboxylic acid;hydrochloride
CID 66811072
2,5-dibromo-1H-benzimidazole-4-sulfonyl chloride
CID 131585542
5-methyl-1H-benzimidazole-2,4-dicarboxylic acid
CID 19759653
2-(2-bromo-5-methylphenyl)-1H-benzimidazole-4-carboxylic acid
CID 81111649
2-(4-carboxy-1H-benzimidazol-2-yl)-1H-benzimidazole-4-carboxylic acid
CID 67915177

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-methyl-1H-benzimidazole-5-carboxylic acid?
The IUPAC name of 2-bromo-4-methyl-1H-benzimidazole-5-carboxylic acid (CID 130051813) is 2-bromo-4-methyl-1H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-bromo-4-methyl-1H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-bromo-4-methyl-1H-benzimidazole-5-carboxylic acid is Cc1c(C(=O)O)ccc2[nH]c(Br)nc12.
What is the InChIKey of 2-bromo-4-methyl-1H-benzimidazole-5-carboxylic acid?
The InChIKey is MNTQBHUDEXLRSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN2O2/c1-4-5(8(13)14)2-3-6-7(4)12-9(10)11-6/h2-3H,1H3,(H,11,12)(H,13,14).
What are the key properties of 2-bromo-4-methyl-1H-benzimidazole-5-carboxylic acid?
2-bromo-4-methyl-1H-benzimidazole-5-carboxylic acid has a molecular weight of 255.07 g/mol, XLogP of 2.33, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-methyl-1H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 130051813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).