3-(3-bromo-5-methylphenyl)-2-methylbenzimidazole-4-carboxylic acid

C16H13BrN2O2 — CID 107576710

IUPAC3-(3-bromo-5-methylphenyl)-2-methylbenzimidazole-4-carboxylic acid
SMILESCc1cc(Br)cc(-n2c(C)nc3cccc(C(=O)O)c32)c1
InChIInChI=1S/C16H13BrN2O2/c1-9-6-11(17)8-12(7-9)19-10(2)18-14-5-3-4-13(15(14)19)16(20)21/h3-8H,1-2H3,(H,20,21)
InChIKeyXEIMGXRLGAGXSV-UHFFFAOYSA-N
MW345.20 g/mol
LogP4.10
Rot. Bonds2

About 3-(3-bromo-5-methylphenyl)-2-methylbenzimidazole-4-carboxylic acid

3-(3-bromo-5-methylphenyl)-2-methylbenzimidazole-4-carboxylic acid (PubChem CID 107576710) has the molecular formula C16H13BrN2O2 and a molecular weight of 345.20 g/mol. Its IUPAC name is 3-(3-bromo-5-methylphenyl)-2-methylbenzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(3-bromo-5-methylphenyl)-2-methylbenzimidazole-4-carboxylic acid
PubChem CID107576710
Molecular FormulaC16H13BrN2O2
Molecular Weight345.20 g/mol
Exact Mass344.02
IUPAC Name3-(3-bromo-5-methylphenyl)-2-methylbenzimidazole-4-carboxylic acid
SMILESCc1cc(Br)cc(-n2c(C)nc3cccc(C(=O)O)c32)c1
InChIInChI=1S/C16H13BrN2O2/c1-9-6-11(17)8-12(7-9)19-10(2)18-14-5-3-4-13(15(14)19)16(20)21/h3-8H,1-2H3,(H,20,21)
InChIKeyXEIMGXRLGAGXSV-UHFFFAOYSA-N
XLogP4.10
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 ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-bromo-5-methylphenyl)-2-methylbenzimidazole-4-carboxylic acid
CID 107576711
3-(3-bromo-5-methylphenyl)benzotriazole-4-carboxylic acid
CID 107584129
3-(3-bromo-5-methylphenyl)benzimidazole-4-carboxylic acid
CID 107576705
2-methyl-3-(2-methylphenyl)benzimidazole-4-carboxylic acid
CID 115932661
3-(4-bromophenyl)-2-ethylbenzimidazole-4-carboxylic acid
CID 115932648
3-(3-chloro-2-fluorophenyl)-2-methylbenzimidazole-4-carboxylic acid
CID 115932667
3-(2-chloro-5-fluorophenyl)-2-methylbenzimidazole-4-carboxylic acid
CID 107530329
3-(2-chloro-4-fluorophenyl)-2-methylbenzimidazole-4-carboxylic acid
CID 115932773
3-(3-bromophenyl)-2,5-dimethylimidazole-4-carboxylic acid
CID 82308012
2-methyl-3-[2-(methylamino)-2-oxoethyl]benzimidazole-4-carboxylic acid
CID 112577140
3-(3-ethyl-1-methylpyrazol-4-yl)-2-methylbenzimidazole-4-carboxylic acid
CID 107464237
3-(2,3-dimethylbutyl)-2-methylbenzimidazole-4-carboxylic acid
CID 112577342

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-5-methylphenyl)-2-methylbenzimidazole-4-carboxylic acid?
The IUPAC name of 3-(3-bromo-5-methylphenyl)-2-methylbenzimidazole-4-carboxylic acid (CID 107576710) is 3-(3-bromo-5-methylphenyl)-2-methylbenzimidazole-4-carboxylic acid.
What is the SMILES notation for 3-(3-bromo-5-methylphenyl)-2-methylbenzimidazole-4-carboxylic acid?
The canonical SMILES for 3-(3-bromo-5-methylphenyl)-2-methylbenzimidazole-4-carboxylic acid is Cc1cc(Br)cc(-n2c(C)nc3cccc(C(=O)O)c32)c1.
What is the InChIKey of 3-(3-bromo-5-methylphenyl)-2-methylbenzimidazole-4-carboxylic acid?
The InChIKey is XEIMGXRLGAGXSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O2/c1-9-6-11(17)8-12(7-9)19-10(2)18-14-5-3-4-13(15(14)19)16(20)21/h3-8H,1-2H3,(H,20,21).
What are the key properties of 3-(3-bromo-5-methylphenyl)-2-methylbenzimidazole-4-carboxylic acid?
3-(3-bromo-5-methylphenyl)-2-methylbenzimidazole-4-carboxylic acid has a molecular weight of 345.20 g/mol, XLogP of 4.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-5-methylphenyl)-2-methylbenzimidazole-4-carboxylic acid is sourced from PubChem (CID 107576710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).