2-oxo-6-phenyl-1,2-dihydropyridine-4-carboxylic acid

• ChemBase ID: 120974
• Molecular Formular: C12H9NO3
• Molecular Mass: 215.20476
• Monoisotopic Mass: 215.05824315
• SMILES: c1(cc([nH]c(=O)c1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cc(=O)[nH]c(c1)c1ccccc1
• InChI: InChI=1S/C12H9NO3/c14-11-7-9(12(15)16)6-10(13-11)8-4-2-1-3-5-8/h1-7H,(H,13,14)(H,15,16)
• InChIKey: BWWHCHGMKVVIMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-6-phenyl-1,2-dihydropyridine-4-carboxylic acid
• IUPAC Traditional name: 2-oxo-6-phenyl-1H-pyridine-4-carboxylic acid
• Synonyms: 2-oxo-6-phenyl-1,2-dihydropyridine-4-carboxylic acid

Database IDs

• PubChem SID: 162215327
• PubChem CID: 18422120

CALCULATED PROPERTIES

• Acid pKa: 3.587544
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1575527
• LogD (pH = 7.4): -2.5976493
• Log P: 0.7498203
• Molar Refractivity: 59.7276 cm^3
• Polarizability: 21.966862 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true