5-[(3-methylimidazole-4-carbonyl)amino]benzene-1,3-dicarboxylic acid

C13H11N3O5 — CID 103510438

IUPAC5-[(3-methylimidazole-4-carbonyl)amino]benzene-1,3-dicarboxylic acid
SMILESCn1cncc1C(=O)Nc1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C13H11N3O5/c1-16-6-14-5-10(16)11(17)15-9-3-7(12(18)19)2-8(4-9)13(20)21/h2-6H,1H3,(H,15,17)(H,18,19)(H,20,21)
InChIKeyXPACGXQKDQCJMQ-UHFFFAOYSA-N
MW289.25 g/mol
LogP1.07
Rot. Bonds4

About 5-[(3-methylimidazole-4-carbonyl)amino]benzene-1,3-dicarboxylic acid

5-[(3-methylimidazole-4-carbonyl)amino]benzene-1,3-dicarboxylic acid (PubChem CID 103510438) has the molecular formula C13H11N3O5 and a molecular weight of 289.25 g/mol. Its IUPAC name is 5-[(3-methylimidazole-4-carbonyl)amino]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[(3-methylimidazole-4-carbonyl)amino]benzene-1,3-dicarboxylic acid
PubChem CID103510438
Molecular FormulaC13H11N3O5
Molecular Weight289.25 g/mol
Exact Mass289.07
IUPAC Name5-[(3-methylimidazole-4-carbonyl)amino]benzene-1,3-dicarboxylic acid
SMILESCn1cncc1C(=O)Nc1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C13H11N3O5/c1-16-6-14-5-10(16)11(17)15-9-3-7(12(18)19)2-8(4-9)13(20)21/h2-6H,1H3,(H,15,17)(H,18,19)(H,20,21)
InChIKeyXPACGXQKDQCJMQ-UHFFFAOYSA-N
XLogP1.07
TPSA121.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-methylimidazole-4-carbonyl)amino]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[(3-methylimidazole-4-carbonyl)amino]benzene-1,3-dicarboxylic acid (CID 103510438) is 5-[(3-methylimidazole-4-carbonyl)amino]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[(3-methylimidazole-4-carbonyl)amino]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[(3-methylimidazole-4-carbonyl)amino]benzene-1,3-dicarboxylic acid is Cn1cncc1C(=O)Nc1cc(C(=O)O)cc(C(=O)O)c1.
What is the InChIKey of 5-[(3-methylimidazole-4-carbonyl)amino]benzene-1,3-dicarboxylic acid?
The InChIKey is XPACGXQKDQCJMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O5/c1-16-6-14-5-10(16)11(17)15-9-3-7(12(18)19)2-8(4-9)13(20)21/h2-6H,1H3,(H,15,17)(H,18,19)(H,20,21).
What are the key properties of 5-[(3-methylimidazole-4-carbonyl)amino]benzene-1,3-dicarboxylic acid?
5-[(3-methylimidazole-4-carbonyl)amino]benzene-1,3-dicarboxylic acid has a molecular weight of 289.25 g/mol, XLogP of 1.07, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methylimidazole-4-carbonyl)amino]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 103510438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).