3-[(3-bromophenyl)methyl]-2-oxo-1H-benzimidazole-4-carboxylic acid

C15H11BrN2O3 — CID 115931543

IUPAC3-[(3-bromophenyl)methyl]-2-oxo-1H-benzimidazole-4-carboxylic acid
SMILESO=C(O)c1cccc2[nH]c(=O)n(Cc3cccc(Br)c3)c12
InChIInChI=1S/C15H11BrN2O3/c16-10-4-1-3-9(7-10)8-18-13-11(14(19)20)5-2-6-12(13)17-15(18)21/h1-7H,8H2,(H,17,21)(H,19,20)
InChIKeyOOIJQJRMBPTDTK-UHFFFAOYSA-N
MW347.17 g/mol
LogP2.84
Rot. Bonds3

About 3-[(3-bromophenyl)methyl]-2-oxo-1H-benzimidazole-4-carboxylic acid

3-[(3-bromophenyl)methyl]-2-oxo-1H-benzimidazole-4-carboxylic acid (PubChem CID 115931543) has the molecular formula C15H11BrN2O3 and a molecular weight of 347.17 g/mol. Its IUPAC name is 3-[(3-bromophenyl)methyl]-2-oxo-1H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[(3-bromophenyl)methyl]-2-oxo-1H-benzimidazole-4-carboxylic acid
PubChem CID115931543
Molecular FormulaC15H11BrN2O3
Molecular Weight347.17 g/mol
Exact Mass346.00
IUPAC Name3-[(3-bromophenyl)methyl]-2-oxo-1H-benzimidazole-4-carboxylic acid
SMILESO=C(O)c1cccc2[nH]c(=O)n(Cc3cccc(Br)c3)c12
InChIInChI=1S/C15H11BrN2O3/c16-10-4-1-3-9(7-10)8-18-13-11(14(19)20)5-2-6-12(13)17-15(18)21/h1-7H,8H2,(H,17,21)(H,19,20)
InChIKeyOOIJQJRMBPTDTK-UHFFFAOYSA-N
XLogP2.84
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.17
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(5-bromothiophen-2-yl)methyl]-2-oxo-1H-benzimidazole-4-carboxylic acid
CID 115931682
3-[(6-methyl-3-pyridinyl)methyl]-2-oxo-1H-benzimidazole-4-carboxylic acid
CID 115931647
3-(2-methylpropyl)-2-oxo-1H-benzimidazole-4-carboxylic acid
CID 112576480
3-(2-methylsulfanylpropyl)-2-oxo-1H-benzimidazole-4-carboxylic acid
CID 113466586
3-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-oxo-1H-benzimidazole-4-carboxylic acid
CID 115931656
3-[(1,3-dimethylpyrazol-4-yl)methyl]-2-oxo-1H-benzimidazole-4-carboxylic acid
CID 115990309
3-(3-amino-2,2-dimethyl-3-oxopropyl)-2-oxo-1H-benzimidazole-4-carboxylic acid
CID 106277630
3-[(3-bromophenyl)methyl]benzimidazole-4-carboxylic acid
CID 115933018
1-[(4-bromophenyl)methyl]-2-oxo-3H-benzimidazole-4-carboxylic acid
CID 115541216
3-[(3-bromophenyl)methyl]-6-fluoro-1H-quinazoline-2,4-dione
CID 112707458
3-benzyl-4-fluoro-1H-benzimidazol-2-one
CID 83415339
3-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-2-oxo-1H-benzimidazole-4-carboxylic acid
CID 115931736

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromophenyl)methyl]-2-oxo-1H-benzimidazole-4-carboxylic acid?
The IUPAC name of 3-[(3-bromophenyl)methyl]-2-oxo-1H-benzimidazole-4-carboxylic acid (CID 115931543) is 3-[(3-bromophenyl)methyl]-2-oxo-1H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 3-[(3-bromophenyl)methyl]-2-oxo-1H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 3-[(3-bromophenyl)methyl]-2-oxo-1H-benzimidazole-4-carboxylic acid is O=C(O)c1cccc2[nH]c(=O)n(Cc3cccc(Br)c3)c12.
What is the InChIKey of 3-[(3-bromophenyl)methyl]-2-oxo-1H-benzimidazole-4-carboxylic acid?
The InChIKey is OOIJQJRMBPTDTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN2O3/c16-10-4-1-3-9(7-10)8-18-13-11(14(19)20)5-2-6-12(13)17-15(18)21/h1-7H,8H2,(H,17,21)(H,19,20).
What are the key properties of 3-[(3-bromophenyl)methyl]-2-oxo-1H-benzimidazole-4-carboxylic acid?
3-[(3-bromophenyl)methyl]-2-oxo-1H-benzimidazole-4-carboxylic acid has a molecular weight of 347.17 g/mol, XLogP of 2.84, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromophenyl)methyl]-2-oxo-1H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 115931543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).