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

• ChemBase ID: 121359
• Molecular Formular: C13H13NO4
• Molecular Mass: 247.24662
• Monoisotopic Mass: 247.0844579
• SMILES: c1(c(=O)n(c2c(c1O)cccc2)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(O)c2ccccc2n(c1=O)C
• InChI: InChI=1S/C13H13NO4/c1-3-18-13(17)10-11(15)8-6-4-5-7-9(8)14(2)12(10)16/h4-7,15H,3H2,1-2H3
• InChIKey: IGIHLDXSSGANGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-hydroxy-1-methyl-2-oxo-1,2-dihydroquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 4-hydroxy-1-methyl-2-oxoquinoline-3-carboxylate
• Synonyms: ethyl 4-hydroxy-1-methyl-2-oxo-1,2-dihydroquinoline-3-carboxylate

Database IDs

• PubChem SID: 162215712
• PubChem CID: 54682929

CALCULATED PROPERTIES

• Acid pKa: 5.6840944
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8126954
• LogD (pH = 7.4): -0.6610281
• Log P: 1.0309399
• Molar Refractivity: 65.8794 cm^3
• Polarizability: 24.925318 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true