4-bromo-3-[(3-methylimidazole-4-carbonyl)amino]benzoic acid

C12H10BrN3O3 — CID 114003854

IUPAC4-bromo-3-[(3-methylimidazole-4-carbonyl)amino]benzoic acid
SMILESCn1cncc1C(=O)Nc1cc(C(=O)O)ccc1Br
InChIInChI=1S/C12H10BrN3O3/c1-16-6-14-5-10(16)11(17)15-9-4-7(12(18)19)2-3-8(9)13/h2-6H,1H3,(H,15,17)(H,18,19)
InChIKeyTWVKUJXLJRDSBA-UHFFFAOYSA-N
MW324.13 g/mol
LogP2.13
Rot. Bonds3

About 4-bromo-3-[(3-methylimidazole-4-carbonyl)amino]benzoic acid

4-bromo-3-[(3-methylimidazole-4-carbonyl)amino]benzoic acid (PubChem CID 114003854) has the molecular formula C12H10BrN3O3 and a molecular weight of 324.13 g/mol. Its IUPAC name is 4-bromo-3-[(3-methylimidazole-4-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name4-bromo-3-[(3-methylimidazole-4-carbonyl)amino]benzoic acid
PubChem CID114003854
Molecular FormulaC12H10BrN3O3
Molecular Weight324.13 g/mol
Exact Mass322.99
IUPAC Name4-bromo-3-[(3-methylimidazole-4-carbonyl)amino]benzoic acid
SMILESCn1cncc1C(=O)Nc1cc(C(=O)O)ccc1Br
InChIInChI=1S/C12H10BrN3O3/c1-16-6-14-5-10(16)11(17)15-9-4-7(12(18)19)2-3-8(9)13/h2-6H,1H3,(H,15,17)(H,18,19)
InChIKeyTWVKUJXLJRDSBA-UHFFFAOYSA-N
XLogP2.13
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.13
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-bromo-3-[(3-methylimidazole-4-carbonyl)amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-3-[(1,5-dimethylpyrrole-2-carbonyl)amino]benzoic acid
CID 107812550
3-[(3-methylimidazole-4-carbonyl)amino]benzoic acid
CID 103510399
4-bromo-3-[[4-[(2-bromo-5-carboxyphenyl)carbamoyl]benzoyl]amino]benzoic acid
CID 102504163
5-[(3-methylimidazole-4-carbonyl)amino]benzene-1,3-dicarboxylic acid
CID 103510438
N-(4-bromo-2-methylphenyl)-3-methylimidazole-4-carboxamide
CID 110863038
N-(2-bromo-4-sulfamoylphenyl)-3-methylimidazole-4-carboxamide
CID 103511171
methyl 4-chloro-3-[(3-methylimidazole-4-carbonyl)amino]benzoate
CID 110861825
4,5-difluoro-2-[(3-methylimidazole-4-carbonyl)amino]benzoic acid
CID 103510522
4-bromo-3-[(4-chlorobenzoyl)amino]benzoic acid
CID 107812538
4-bromo-3-[(3-hydroxybenzoyl)amino]benzoic acid
CID 107812487
4-bromo-3-(2H-triazole-4-carbonylamino)benzoic acid
CID 114003870
4-bromo-3-[(5-fluoropyridine-2-carbonyl)amino]benzoic acid
CID 107812529

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[(3-methylimidazole-4-carbonyl)amino]benzoic acid?
The IUPAC name of 4-bromo-3-[(3-methylimidazole-4-carbonyl)amino]benzoic acid (CID 114003854) is 4-bromo-3-[(3-methylimidazole-4-carbonyl)amino]benzoic acid.
What is the SMILES notation for 4-bromo-3-[(3-methylimidazole-4-carbonyl)amino]benzoic acid?
The canonical SMILES for 4-bromo-3-[(3-methylimidazole-4-carbonyl)amino]benzoic acid is Cn1cncc1C(=O)Nc1cc(C(=O)O)ccc1Br.
What is the InChIKey of 4-bromo-3-[(3-methylimidazole-4-carbonyl)amino]benzoic acid?
The InChIKey is TWVKUJXLJRDSBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3O3/c1-16-6-14-5-10(16)11(17)15-9-4-7(12(18)19)2-3-8(9)13/h2-6H,1H3,(H,15,17)(H,18,19).
What are the key properties of 4-bromo-3-[(3-methylimidazole-4-carbonyl)amino]benzoic acid?
4-bromo-3-[(3-methylimidazole-4-carbonyl)amino]benzoic acid has a molecular weight of 324.13 g/mol, XLogP of 2.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[(3-methylimidazole-4-carbonyl)amino]benzoic acid is sourced from PubChem (CID 114003854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).