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

C12H11N3O3 — CID 103510399

IUPAC3-[(3-methylimidazole-4-carbonyl)amino]benzoic acid
SMILESCn1cncc1C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C12H11N3O3/c1-15-7-13-6-10(15)11(16)14-9-4-2-3-8(5-9)12(17)18/h2-7H,1H3,(H,14,16)(H,17,18)
InChIKeyXPUFOGFUIPIXES-UHFFFAOYSA-N
MW245.24 g/mol
LogP1.37
Rot. Bonds3

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

3-[(3-methylimidazole-4-carbonyl)amino]benzoic acid (PubChem CID 103510399) has the molecular formula C12H11N3O3 and a molecular weight of 245.24 g/mol. Its IUPAC name is 3-[(3-methylimidazole-4-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name3-[(3-methylimidazole-4-carbonyl)amino]benzoic acid
PubChem CID103510399
Molecular FormulaC12H11N3O3
Molecular Weight245.24 g/mol
Exact Mass245.08
IUPAC Name3-[(3-methylimidazole-4-carbonyl)amino]benzoic acid
SMILESCn1cncc1C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C12H11N3O3/c1-15-7-13-6-10(15)11(16)14-9-4-2-3-8(5-9)12(17)18/h2-7H,1H3,(H,14,16)(H,17,18)
InChIKeyXPUFOGFUIPIXES-UHFFFAOYSA-N
XLogP1.37
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(3-methylimidazole-4-carbonyl)amino]benzene-1,3-dicarboxylic acid
CID 103510438
N-[3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-3-methylimidazole-4-carboxamide
CID 103511119
N-(3-hydroxyphenyl)-3-methylimidazole-4-carboxamide
CID 103511124
3-methyl-N-[3-(trifluoromethyl)phenyl]imidazole-4-carboxamide
CID 91802666
2-fluoro-5-[(3-methylimidazole-4-carbonyl)amino]benzoic acid
CID 103510456
N-(3-chloro-4-methylphenyl)-3-methylimidazole-4-carboxamide
CID 110859280
3-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]benzoic acid
CID 43350862
3-[(1-methylimidazole-2-carbonyl)amino]benzoic acid
CID 110467287
N-[4-amino-3-(trifluoromethyl)phenyl]-3-methylimidazole-4-carboxamide
CID 103510258
N-(1,3-benzodioxol-5-yl)-3-methylimidazole-4-carboxamide
CID 110863230
3-[(4-chloro-1-propan-2-ylpyrrole-2-carbonyl)amino]benzoic acid
CID 43640030
N-[2,6-di(propan-2-yl)phenyl]-3-methylimidazole-4-carboxamide
CID 110863425

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methylimidazole-4-carbonyl)amino]benzoic acid?
The IUPAC name of 3-[(3-methylimidazole-4-carbonyl)amino]benzoic acid (CID 103510399) is 3-[(3-methylimidazole-4-carbonyl)amino]benzoic acid.
What is the SMILES notation for 3-[(3-methylimidazole-4-carbonyl)amino]benzoic acid?
The canonical SMILES for 3-[(3-methylimidazole-4-carbonyl)amino]benzoic acid is Cn1cncc1C(=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(3-methylimidazole-4-carbonyl)amino]benzoic acid?
The InChIKey is XPUFOGFUIPIXES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3/c1-15-7-13-6-10(15)11(16)14-9-4-2-3-8(5-9)12(17)18/h2-7H,1H3,(H,14,16)(H,17,18).
What are the key properties of 3-[(3-methylimidazole-4-carbonyl)amino]benzoic acid?
3-[(3-methylimidazole-4-carbonyl)amino]benzoic acid has a molecular weight of 245.24 g/mol, XLogP of 1.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methylimidazole-4-carbonyl)amino]benzoic acid is sourced from PubChem (CID 103510399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).