4-hydroxy-1-methyl-2-oxo-1,2-dihydroquinoline-3-carboxylic acid

• ChemBase ID: 120313
• Molecular Formular: C11H9NO4
• Molecular Mass: 219.19346
• Monoisotopic Mass: 219.05315777
• SMILES: c1(c(=O)n(c2c(c1O)cccc2)C)C(=O)O
• Canonical SMILES: OC(=O)c1c(O)c2ccccc2n(c1=O)C
• InChI: InChI=1S/C11H9NO4/c1-12-7-5-3-2-4-6(7)9(13)8(10(12)14)11(15)16/h2-5,13H,1H3,(H,15,16)
• InChIKey: RDXOTRDYNZHUNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162214666
• PubChem CID: 54691288

CALCULATED PROPERTIES

• Acid pKa: 3.265502
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9235718
• LogD (pH = 7.4): -3.3401363
• Log P: 0.2949046
• Molar Refractivity: 56.3617 cm^3
• Polarizability: 21.02322 Å^3
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Tautomers
• Classification: Derivatives & analogs of Natural Compounds