1-(3-bromo-2-methylphenyl)-2-methylbenzimidazole-4-carboxylic acid

C16H13BrN2O2 — CID 107638219

IUPAC1-(3-bromo-2-methylphenyl)-2-methylbenzimidazole-4-carboxylic acid
SMILESCc1c(Br)cccc1-n1c(C)nc2c(C(=O)O)cccc21
InChIInChI=1S/C16H13BrN2O2/c1-9-12(17)6-4-7-13(9)19-10(2)18-15-11(16(20)21)5-3-8-14(15)19/h3-8H,1-2H3,(H,20,21)
InChIKeyZGXWIMYBSZAKPT-UHFFFAOYSA-N
MW345.20 g/mol
LogP4.10
Rot. Bonds2

About 1-(3-bromo-2-methylphenyl)-2-methylbenzimidazole-4-carboxylic acid

1-(3-bromo-2-methylphenyl)-2-methylbenzimidazole-4-carboxylic acid (PubChem CID 107638219) has the molecular formula C16H13BrN2O2 and a molecular weight of 345.20 g/mol. Its IUPAC name is 1-(3-bromo-2-methylphenyl)-2-methylbenzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-bromo-2-methylphenyl)-2-methylbenzimidazole-4-carboxylic acid
PubChem CID107638219
Molecular FormulaC16H13BrN2O2
Molecular Weight345.20 g/mol
Exact Mass344.02
IUPAC Name1-(3-bromo-2-methylphenyl)-2-methylbenzimidazole-4-carboxylic acid
SMILESCc1c(Br)cccc1-n1c(C)nc2c(C(=O)O)cccc21
InChIInChI=1S/C16H13BrN2O2/c1-9-12(17)6-4-7-13(9)19-10(2)18-15-11(16(20)21)5-3-8-14(15)19/h3-8H,1-2H3,(H,20,21)
InChIKeyZGXWIMYBSZAKPT-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-(4-bromo-3-methylphenyl)-2-methylbenzimidazole-4-carboxylic acid
CID 115542830
1-(3-chloro-2-fluorophenyl)-2-methylbenzimidazole-4-carboxylic acid
CID 115542746
1-(3-bromo-2-methylphenyl)-2-methylbenzimidazole-5-carboxylic acid
CID 107638215
1-(3-bromo-5-methylphenyl)-2-methylbenzimidazole-4-carboxylic acid
CID 107576711
2-methyl-1-(1-methylpyrazol-3-yl)benzimidazole-4-carboxylic acid
CID 115543895
1-(3-chloro-5-fluorophenyl)-2-methylbenzimidazole-4-carboxylic acid
CID 107368789
2-(4-carboxy-1-methylbenzimidazol-2-yl)-1-methylbenzimidazole-4-carboxylic acid;platinum
CID 91868096
2-(3-bromo-2-methylphenyl)-1,3-benzoxazole-4-carboxylic acid
CID 81345978
2-methyl-1-[(1-methylcyclopropyl)methyl]benzimidazole-4-carboxylic acid
CID 114101514
1-(3-bromo-2-methylphenyl)-4-hydroxy-6-oxopyridine-2-carboxylic acid
CID 114207598
1-(3-bromo-2-methylphenyl)benzotriazole-5-carboxylic acid
CID 107636448
2-methyl-1-(1-methylsulfanylbutan-2-yl)benzimidazole-4-carboxylic acid
CID 113495139

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-methylphenyl)-2-methylbenzimidazole-4-carboxylic acid?
The IUPAC name of 1-(3-bromo-2-methylphenyl)-2-methylbenzimidazole-4-carboxylic acid (CID 107638219) is 1-(3-bromo-2-methylphenyl)-2-methylbenzimidazole-4-carboxylic acid.
What is the SMILES notation for 1-(3-bromo-2-methylphenyl)-2-methylbenzimidazole-4-carboxylic acid?
The canonical SMILES for 1-(3-bromo-2-methylphenyl)-2-methylbenzimidazole-4-carboxylic acid is Cc1c(Br)cccc1-n1c(C)nc2c(C(=O)O)cccc21.
What is the InChIKey of 1-(3-bromo-2-methylphenyl)-2-methylbenzimidazole-4-carboxylic acid?
The InChIKey is ZGXWIMYBSZAKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O2/c1-9-12(17)6-4-7-13(9)19-10(2)18-15-11(16(20)21)5-3-8-14(15)19/h3-8H,1-2H3,(H,20,21).
What are the key properties of 1-(3-bromo-2-methylphenyl)-2-methylbenzimidazole-4-carboxylic acid?
1-(3-bromo-2-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 1-(3-bromo-2-methylphenyl)-2-methylbenzimidazole-4-carboxylic acid is sourced from PubChem (CID 107638219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).