2-[(1-ethyl-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl)amino]benzoic acid

• ChemBase ID: 221599
• Molecular Formular: C13H12N2O4
• Molecular Mass: 260.24538
• Monoisotopic Mass: 260.07970687
• SMILES: N1(C(=O)C(=CC1=O)Nc1c(C(=O)O)cccc1)CC
• Canonical SMILES: CCN1C(=O)C=C(C1=O)Nc1ccccc1C(=O)O
• InChI: InChI=1S/C13H12N2O4/c1-2-15-11(16)7-10(12(15)17)14-9-6-4-3-5-8(9)13(18)19/h3-7,14H,2H2,1H3,(H,18,19)
• InChIKey: BLGVCBFVQUNUPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-ethyl-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl)amino]benzoic acid
• IUPAC Traditional name: 2-[(1-ethyl-2,5-dioxopyrrol-3-yl)amino]benzoic acid

Database IDs

• PubChem SID: 164277509
• PubChem CID: 16647833

CALCULATED PROPERTIES

• Acid pKa: 3.7812111
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.55254024
• LogD (pH = 7.4): -2.1034174
• Log P: 1.1678082
• Molar Refractivity: 70.2108 cm^3
• Polarizability: 25.224787 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds