methyl 4-hydroxy-2-oxo-1,2-dihydroquinoline-3-carboxylate

• ChemBase ID: 183814
• Molecular Formular: C11H9NO4
• Molecular Mass: 219.19346
• Monoisotopic Mass: 219.05315777
• SMILES: c1(c(c2c([nH]c1=O)cccc2)O)C(=O)OC
• Canonical SMILES: COC(=O)c1c(=O)[nH]c2c(c1O)cccc2
• InChI: InChI=1S/C11H9NO4/c1-16-11(15)8-9(13)6-4-2-3-5-7(6)12-10(8)14/h2-5H,1H3,(H2,12,13,14)
• InChIKey: QVGYDSZTIAGYSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-hydroxy-2-oxo-1,2-dihydroquinoline-3-carboxylate
• IUPAC Traditional name: methyl 4-hydroxy-2-oxo-1H-quinoline-3-carboxylate

Database IDs

• PubChem SID: 164239724
• PubChem CID: 54676766

CALCULATED PROPERTIES

• Acid pKa: 5.579836
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5476568
• LogD (pH = 7.4): -0.97606695
• Log P: 0.8100659
• Molar Refractivity: 58.0149 cm^3
• Polarizability: 21.265055 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds