2-(2-bromo-3-methylphenyl)-1-methylbenzimidazole-5-carboxylic acid

C16H13BrN2O2 — CID 107983033

IUPAC2-(2-bromo-3-methylphenyl)-1-methylbenzimidazole-5-carboxylic acid
SMILESCc1cccc(-c2nc3cc(C(=O)O)ccc3n2C)c1Br
InChIInChI=1S/C16H13BrN2O2/c1-9-4-3-5-11(14(9)17)15-18-12-8-10(16(20)21)6-7-13(12)19(15)2/h3-8H,1-2H3,(H,20,21)
InChIKeyXQNFPEXSCWUZNT-UHFFFAOYSA-N
MW345.20 g/mol
LogP4.01
Rot. Bonds2

About 2-(2-bromo-3-methylphenyl)-1-methylbenzimidazole-5-carboxylic acid

2-(2-bromo-3-methylphenyl)-1-methylbenzimidazole-5-carboxylic acid (PubChem CID 107983033) has the molecular formula C16H13BrN2O2 and a molecular weight of 345.20 g/mol. Its IUPAC name is 2-(2-bromo-3-methylphenyl)-1-methylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(2-bromo-3-methylphenyl)-1-methylbenzimidazole-5-carboxylic acid
PubChem CID107983033
Molecular FormulaC16H13BrN2O2
Molecular Weight345.20 g/mol
Exact Mass344.02
IUPAC Name2-(2-bromo-3-methylphenyl)-1-methylbenzimidazole-5-carboxylic acid
SMILESCc1cccc(-c2nc3cc(C(=O)O)ccc3n2C)c1Br
InChIInChI=1S/C16H13BrN2O2/c1-9-4-3-5-11(14(9)17)15-18-12-8-10(16(20)21)6-7-13(12)19(15)2/h3-8H,1-2H3,(H,20,21)
InChIKeyXQNFPEXSCWUZNT-UHFFFAOYSA-N
XLogP4.01
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.20
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,5-dibromophenyl)-1-methylbenzimidazole-5-carboxylic acid
CID 114373947
2-(2,4-dibromophenyl)-1-methylbenzimidazole-5-carboxylic acid
CID 107939577
2-(4-bromophenyl)-1-methylbenzimidazole-5-carboxylic acid
CID 63893020
2-(5-chloro-2-methylphenyl)-1-methylbenzimidazole-5-carboxylic acid
CID 82871862
2-(1,5-dimethylpyrazol-4-yl)-1-methylbenzimidazole-5-carboxylic acid
CID 63892639
1-methyl-2-pyridin-2-ylbenzimidazole-5-carboxylic acid
CID 63892433
2-(3-methoxy-4-pyridinyl)-1-methylbenzimidazole-5-carboxylic acid
CID 105063785
2-(5-chlorothiophen-2-yl)-1-methylbenzimidazole-5-carboxylic acid
CID 63891341
2-(hydroxymethyl)-1-methylbenzimidazole-5-carboxylic acid;hydrochloride
CID 126810084
2-[2-(2,4-dimethylphenyl)phenyl]-N,1-dimethylbenzimidazole-5-carboxamide
CID 176978825
2-(3-methoxythiophen-2-yl)-1-methylbenzimidazole-5-carboxylic acid
CID 81122968
3-(2-bromo-3-methylphenyl)benzotriazole-5-carboxylic acid
CID 82783804

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-3-methylphenyl)-1-methylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-(2-bromo-3-methylphenyl)-1-methylbenzimidazole-5-carboxylic acid (CID 107983033) is 2-(2-bromo-3-methylphenyl)-1-methylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-(2-bromo-3-methylphenyl)-1-methylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-(2-bromo-3-methylphenyl)-1-methylbenzimidazole-5-carboxylic acid is Cc1cccc(-c2nc3cc(C(=O)O)ccc3n2C)c1Br.
What is the InChIKey of 2-(2-bromo-3-methylphenyl)-1-methylbenzimidazole-5-carboxylic acid?
The InChIKey is XQNFPEXSCWUZNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O2/c1-9-4-3-5-11(14(9)17)15-18-12-8-10(16(20)21)6-7-13(12)19(15)2/h3-8H,1-2H3,(H,20,21).
What are the key properties of 2-(2-bromo-3-methylphenyl)-1-methylbenzimidazole-5-carboxylic acid?
2-(2-bromo-3-methylphenyl)-1-methylbenzimidazole-5-carboxylic acid has a molecular weight of 345.20 g/mol, XLogP of 4.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-3-methylphenyl)-1-methylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 107983033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).