1-(2-bromophenyl)imidazole-4,5-dicarboxylic acid

C11H7BrN2O4 — CID 141478735

IUPAC1-(2-bromophenyl)imidazole-4,5-dicarboxylic acid
SMILESO=C(O)c1ncn(-c2ccccc2Br)c1C(=O)O
InChIInChI=1S/C11H7BrN2O4/c12-6-3-1-2-4-7(6)14-5-13-8(10(15)16)9(14)11(17)18/h1-5H,(H,15,16)(H,17,18)
InChIKeyILHGIBZPZBPYRT-UHFFFAOYSA-N
MW311.09 g/mol
LogP2.03
Rot. Bonds3

About 1-(2-bromophenyl)imidazole-4,5-dicarboxylic acid

1-(2-bromophenyl)imidazole-4,5-dicarboxylic acid (PubChem CID 141478735) has the molecular formula C11H7BrN2O4 and a molecular weight of 311.09 g/mol. Its IUPAC name is 1-(2-bromophenyl)imidazole-4,5-dicarboxylic acid.

Molecular Properties

Compound Name1-(2-bromophenyl)imidazole-4,5-dicarboxylic acid
PubChem CID141478735
Molecular FormulaC11H7BrN2O4
Molecular Weight311.09 g/mol
Exact Mass309.96
IUPAC Name1-(2-bromophenyl)imidazole-4,5-dicarboxylic acid
SMILESO=C(O)c1ncn(-c2ccccc2Br)c1C(=O)O
InChIInChI=1S/C11H7BrN2O4/c12-6-3-1-2-4-7(6)14-5-13-8(10(15)16)9(14)11(17)18/h1-5H,(H,15,16)(H,17,18)
InChIKeyILHGIBZPZBPYRT-UHFFFAOYSA-N
XLogP2.03
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.09
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-Benzylimidazole-4,5-dicarboxylic acid
CID 170616
1-(4-bromobenzyl)-1H-imidazole-4,5-dicarboxylic acid
CID 834031
4-[(4-bromophenyl)carbamoyl]-1H-imidazole-5-carboxylic acid
CID 598834
1-(4-bromophenyl)-1H-imidazole-4-carboxylic acid
CID 23445113
1-(4-bromophenyl)-1H-imidazole-5-carboxylic acid
CID 71265785
Diethyl 1-phenylimidazole-4,5-dicarboxylate
CID 303786
1-(4-Fluorophenyl)-5-(trifluoromethyl)imidazole-4-carboxylic acid
CID 59680147
1-(2,6-Difluorophenyl)-5-(trifluoromethyl)imidazole-4-carboxylic acid
CID 140061147
1-(4-Bromophenyl)-5-(trifluoromethyl)imidazole-4-carboxylic acid
CID 140061150
Ethyl 1-(4-bromophenyl)-5-(trifluoromethyl)imidazole-4-carboxylate
CID 140061177
3-(3,4-Difluorophenyl)-5-propylimidazole-4-carboxylic acid
CID 145005083
1-(4-Bromo-3-fluorophenyl)-2-ethylimidazole-4-carboxylic acid
CID 150472363

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)imidazole-4,5-dicarboxylic acid?
The IUPAC name of 1-(2-bromophenyl)imidazole-4,5-dicarboxylic acid (CID 141478735) is 1-(2-bromophenyl)imidazole-4,5-dicarboxylic acid.
What is the SMILES notation for 1-(2-bromophenyl)imidazole-4,5-dicarboxylic acid?
The canonical SMILES for 1-(2-bromophenyl)imidazole-4,5-dicarboxylic acid is O=C(O)c1ncn(-c2ccccc2Br)c1C(=O)O.
What is the InChIKey of 1-(2-bromophenyl)imidazole-4,5-dicarboxylic acid?
The InChIKey is ILHGIBZPZBPYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrN2O4/c12-6-3-1-2-4-7(6)14-5-13-8(10(15)16)9(14)11(17)18/h1-5H,(H,15,16)(H,17,18).
What are the key properties of 1-(2-bromophenyl)imidazole-4,5-dicarboxylic acid?
1-(2-bromophenyl)imidazole-4,5-dicarboxylic acid has a molecular weight of 311.09 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)imidazole-4,5-dicarboxylic acid is sourced from PubChem (CID 141478735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).