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

C15H11BrN2O3 — CID 115541216

IUPAC1-[(4-bromophenyl)methyl]-2-oxo-3H-benzimidazole-4-carboxylic acid
SMILESO=C(O)c1cccc2c1[nH]c(=O)n2Cc1ccc(Br)cc1
InChIInChI=1S/C15H11BrN2O3/c16-10-6-4-9(5-7-10)8-18-12-3-1-2-11(14(19)20)13(12)17-15(18)21/h1-7H,8H2,(H,17,21)(H,19,20)
InChIKeyULWUUFQMKVEVOA-UHFFFAOYSA-N
MW347.17 g/mol
LogP2.84
Rot. Bonds3

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

1-[(4-bromophenyl)methyl]-2-oxo-3H-benzimidazole-4-carboxylic acid (PubChem CID 115541216) has the molecular formula C15H11BrN2O3 and a molecular weight of 347.17 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-2-oxo-3H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-2-oxo-3H-benzimidazole-4-carboxylic acid
PubChem CID115541216
Molecular FormulaC15H11BrN2O3
Molecular Weight347.17 g/mol
Exact Mass346.00
IUPAC Name1-[(4-bromophenyl)methyl]-2-oxo-3H-benzimidazole-4-carboxylic acid
SMILESO=C(O)c1cccc2c1[nH]c(=O)n2Cc1ccc(Br)cc1
InChIInChI=1S/C15H11BrN2O3/c16-10-6-4-9(5-7-10)8-18-12-3-1-2-11(14(19)20)13(12)17-15(18)21/h1-7H,8H2,(H,17,21)(H,19,20)
InChIKeyULWUUFQMKVEVOA-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

2-oxo-1-(pyridin-2-ylmethyl)-3H-benzimidazole-4-carboxylic acid
CID 115541256
2-oxo-1-(2-pyridin-4-ylethyl)-3H-benzimidazole-4-carboxylic acid
CID 115541342
3-[(4-hydroxyphenyl)methyl]-7-methyl-1H-benzimidazol-2-one
CID 117206724
2-oxo-1-(2-propan-2-yloxyethyl)-3H-benzimidazole-4-carboxylic acid
CID 113450353
1-(2,2-dicyclopropylethyl)-2-oxo-3H-benzimidazole-4-carboxylic acid
CID 115541544
1-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-oxo-3H-benzimidazole-4-carboxylic acid
CID 115541484
1-(2-morpholin-4-ylethyl)-2-oxo-3H-benzimidazole-4-carboxylic acid
CID 115541257
1-[2-(ethylamino)-2-oxoethyl]-2-oxo-3H-benzimidazole-4-carboxylic acid
CID 113331892
3-[(4-fluorophenyl)methyl]-7-methyl-1H-benzimidazol-2-one
CID 117206721
1-(3-methoxy-2-methylpropyl)-2-oxo-3H-benzimidazole-4-carboxylic acid
CID 115541438
1-(2-cyclohexylethyl)-2-oxo-3H-benzimidazole-4-carboxylic acid
CID 115541346
1-(4-bromo-2-methylphenyl)-2-oxo-3H-benzimidazole-4-carboxylic acid
CID 115541287

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-2-oxo-3H-benzimidazole-4-carboxylic acid?
The IUPAC name of 1-[(4-bromophenyl)methyl]-2-oxo-3H-benzimidazole-4-carboxylic acid (CID 115541216) is 1-[(4-bromophenyl)methyl]-2-oxo-3H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-2-oxo-3H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-2-oxo-3H-benzimidazole-4-carboxylic acid is O=C(O)c1cccc2c1[nH]c(=O)n2Cc1ccc(Br)cc1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-2-oxo-3H-benzimidazole-4-carboxylic acid?
The InChIKey is ULWUUFQMKVEVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN2O3/c16-10-6-4-9(5-7-10)8-18-12-3-1-2-11(14(19)20)13(12)17-15(18)21/h1-7H,8H2,(H,17,21)(H,19,20).
What are the key properties of 1-[(4-bromophenyl)methyl]-2-oxo-3H-benzimidazole-4-carboxylic acid?
1-[(4-bromophenyl)methyl]-2-oxo-3H-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 1-[(4-bromophenyl)methyl]-2-oxo-3H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 115541216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).