3-[(3-bromophenyl)methyl]benzimidazole-4-carboxylic acid

C15H11BrN2O2 — CID 115933018

IUPAC3-[(3-bromophenyl)methyl]benzimidazole-4-carboxylic acid
SMILESO=C(O)c1cccc2ncn(Cc3cccc(Br)c3)c12
InChIInChI=1S/C15H11BrN2O2/c16-11-4-1-3-10(7-11)8-18-9-17-13-6-2-5-12(14(13)18)15(19)20/h1-7,9H,8H2,(H,19,20)
InChIKeyBAVKSDHGXYNIPK-UHFFFAOYSA-N
MW331.17 g/mol
LogP3.55
Rot. Bonds3

About 3-[(3-bromophenyl)methyl]benzimidazole-4-carboxylic acid

3-[(3-bromophenyl)methyl]benzimidazole-4-carboxylic acid (PubChem CID 115933018) has the molecular formula C15H11BrN2O2 and a molecular weight of 331.17 g/mol. Its IUPAC name is 3-[(3-bromophenyl)methyl]benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[(3-bromophenyl)methyl]benzimidazole-4-carboxylic acid
PubChem CID115933018
Molecular FormulaC15H11BrN2O2
Molecular Weight331.17 g/mol
Exact Mass330.00
IUPAC Name3-[(3-bromophenyl)methyl]benzimidazole-4-carboxylic acid
SMILESO=C(O)c1cccc2ncn(Cc3cccc(Br)c3)c12
InChIInChI=1S/C15H11BrN2O2/c16-11-4-1-3-10(7-11)8-18-9-17-13-6-2-5-12(14(13)18)15(19)20/h1-7,9H,8H2,(H,19,20)
InChIKeyBAVKSDHGXYNIPK-UHFFFAOYSA-N
XLogP3.55
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.17
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-benzylbenzimidazole-4-carboxylic acid
CID 83413316
3-[(4-chlorophenyl)methyl]benzimidazole-4-carboxylic acid
CID 115932612
3-propylbenzimidazole-4-carboxylic acid
CID 82647147
3-[(2,5-difluorophenyl)methyl]benzimidazole-4-carboxylic acid
CID 115933385
3-[(1-methylpyrazol-3-yl)methyl]benzimidazole-4-carboxylic acid
CID 112577417
3-(1,2-oxazol-3-ylmethyl)benzimidazole-4-carboxylic acid
CID 112577400
3-(2-pyridin-3-ylethyl)benzimidazole-4-carboxylic acid
CID 115932984
3-(3-amino-3-oxopropyl)benzimidazole-4-carboxylic acid
CID 112577165
3-(6-hydroxyhexyl)benzimidazole-4-carboxylic acid
CID 114008925
3-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzimidazole-4-carboxylic acid
CID 115933573
3-(3-methylbutyl)benzimidazole-4-carboxylic acid
CID 112577077
3-[(3-bromophenyl)methyl]-2-oxo-1H-benzimidazole-4-carboxylic acid
CID 115931543

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromophenyl)methyl]benzimidazole-4-carboxylic acid?
The IUPAC name of 3-[(3-bromophenyl)methyl]benzimidazole-4-carboxylic acid (CID 115933018) is 3-[(3-bromophenyl)methyl]benzimidazole-4-carboxylic acid.
What is the SMILES notation for 3-[(3-bromophenyl)methyl]benzimidazole-4-carboxylic acid?
The canonical SMILES for 3-[(3-bromophenyl)methyl]benzimidazole-4-carboxylic acid is O=C(O)c1cccc2ncn(Cc3cccc(Br)c3)c12.
What is the InChIKey of 3-[(3-bromophenyl)methyl]benzimidazole-4-carboxylic acid?
The InChIKey is BAVKSDHGXYNIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN2O2/c16-11-4-1-3-10(7-11)8-18-9-17-13-6-2-5-12(14(13)18)15(19)20/h1-7,9H,8H2,(H,19,20).
What are the key properties of 3-[(3-bromophenyl)methyl]benzimidazole-4-carboxylic acid?
3-[(3-bromophenyl)methyl]benzimidazole-4-carboxylic acid has a molecular weight of 331.17 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromophenyl)methyl]benzimidazole-4-carboxylic acid is sourced from PubChem (CID 115933018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).