1-(4-bromophenyl)benzimidazole-5-carboxylate

C14H8BrN2O2- — CID 4525786

IUPAC1-(4-bromophenyl)benzimidazole-5-carboxylate
SMILESO=C([O-])c1ccc2c(c1)ncn2-c1ccc(Br)cc1
InChIInChI=1S/C14H9BrN2O2/c15-10-2-4-11(5-3-10)17-8-16-12-7-9(14(18)19)1-6-13(12)17/h1-8H,(H,18,19)/p-1
InChIKeyVYDWHKVZOFRHTQ-UHFFFAOYSA-M
MW316.13 g/mol
LogP2.15
Rot. Bonds2

About 1-(4-bromophenyl)benzimidazole-5-carboxylate

1-(4-bromophenyl)benzimidazole-5-carboxylate (PubChem CID 4525786) has the molecular formula C14H8BrN2O2- and a molecular weight of 316.13 g/mol. Its IUPAC name is 1-(4-bromophenyl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Name1-(4-bromophenyl)benzimidazole-5-carboxylate
PubChem CID4525786
Molecular FormulaC14H8BrN2O2-
Molecular Weight316.13 g/mol
Exact Mass314.98
IUPAC Name1-(4-bromophenyl)benzimidazole-5-carboxylate
SMILESO=C([O-])c1ccc2c(c1)ncn2-c1ccc(Br)cc1
InChIInChI=1S/C14H9BrN2O2/c15-10-2-4-11(5-3-10)17-8-16-12-7-9(14(18)19)1-6-13(12)17/h1-8H,(H,18,19)/p-1
InChIKeyVYDWHKVZOFRHTQ-UHFFFAOYSA-M
XLogP2.15
TPSA57.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.13
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-propan-2-ylphenyl)benzimidazole-5-carboxylate
CID 4525946
4-(5-bromobenzimidazol-1-yl)benzoic acid
CID 167161055
1-(3,4-difluorophenyl)benzimidazole-5-carboxylate
CID 3520017
N-(4-bromophenyl)-1-phenylbenzimidazole-5-carboxamide
CID 121080165
1-(3-bromophenyl)benzimidazole-5-carboxylic acid;ethane
CID 143546276
1-(3-bromo-4-methylphenyl)benzimidazole-5-carboxylic acid
CID 63547813
1-[1-(3-bromo-4-fluorophenyl)benzimidazol-5-yl]-2,2,2-trideuterioethanone
CID 52911485
1-(2-methoxy-5-methylphenyl)benzimidazole-5-carboxylate
CID 3519711
1-(5-bromo-2-methylphenyl)benzimidazole-5-carboxylic acid
CID 43806541
1-(5-bromo-2-fluorophenyl)benzimidazole-5-carboxylic acid
CID 43566681
ethyl 2-[4-(5-bromobenzimidazol-1-yl)phenyl]acetate
CID 67021635
1-(4-phenylmethoxyphenyl)benzimidazole-5-carboxylic acid
CID 4525945

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)benzimidazole-5-carboxylate?
The IUPAC name of 1-(4-bromophenyl)benzimidazole-5-carboxylate (CID 4525786) is 1-(4-bromophenyl)benzimidazole-5-carboxylate.
What is the SMILES notation for 1-(4-bromophenyl)benzimidazole-5-carboxylate?
The canonical SMILES for 1-(4-bromophenyl)benzimidazole-5-carboxylate is O=C([O-])c1ccc2c(c1)ncn2-c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)benzimidazole-5-carboxylate?
The InChIKey is VYDWHKVZOFRHTQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H9BrN2O2/c15-10-2-4-11(5-3-10)17-8-16-12-7-9(14(18)19)1-6-13(12)17/h1-8H,(H,18,19)/p-1.
What are the key properties of 1-(4-bromophenyl)benzimidazole-5-carboxylate?
1-(4-bromophenyl)benzimidazole-5-carboxylate has a molecular weight of 316.13 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 4525786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).