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

• ChemBase ID: 220702
• Molecular Formular: C14H14N2O5
• Molecular Mass: 290.27136
• Monoisotopic Mass: 290.09027156
• SMILES: N1(C(=O)C(=CC1=O)Nc1c(C(=O)O)cccc1)CCOC
• Canonical SMILES: COCCN1C(=O)C=C(C1=O)Nc1ccccc1C(=O)O
• InChI: InChI=1S/C14H14N2O5/c1-21-7-6-16-12(17)8-11(13(16)18)15-10-5-3-2-4-9(10)14(19)20/h2-5,8,15H,6-7H2,1H3,(H,19,20)
• InChIKey: DGCRHVSNNPCGIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276612
• PubChem CID: 16647936

CALCULATED PROPERTIES

• Acid pKa: 3.781144
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.9563852
• LogD (pH = 7.4): -2.5069559
• Log P: 0.76402473
• Molar Refractivity: 76.5057 cm^3
• Polarizability: 27.791842 Å^3
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds