4-hydroxy-1-methyl-2-oxo-N-(propan-2-yl)-1,2-dihydroquinoline-3-carboxamide

• ChemBase ID: 182414
• Molecular Formular: C14H16N2O3
• Molecular Mass: 260.28844
• Monoisotopic Mass: 260.11609238
• SMILES: c1(c(=O)n(c2c(c1O)cccc2)C)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1c(O)c2ccccc2n(c1=O)C)C
• InChI: InChI=1S/C14H16N2O3/c1-8(2)15-13(18)11-12(17)9-6-4-5-7-10(9)16(3)14(11)19/h4-8,17H,1-3H3,(H,15,18)
• InChIKey: VMLIMYHKBQUIGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-1-methyl-2-oxo-N-(propan-2-yl)-1,2-dihydroquinoline-3-carboxamide
• IUPAC Traditional name: 4-hydroxy-N-isopropyl-1-methyl-2-oxoquinoline-3-carboxamide

Database IDs

• PubChem SID: 164238324
• PubChem CID: 54693749

CALCULATED PROPERTIES

• Acid pKa: 6.4143496
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.43517807
• LogD (pH = 7.4): -0.5371733
• Log P: 0.48502102
• Molar Refractivity: 72.248 cm^3
• Polarizability: 27.19039 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds