2-methylpropyl 2-oxo-1,2-dihydroquinoline-4-carboxylate

• ChemBase ID: 191288
• Molecular Formular: C14H15NO3
• Molecular Mass: 245.2738
• Monoisotopic Mass: 245.10519335
• SMILES: c1(c2c([nH]c(=O)c1)cccc2)C(=O)OCC(C)C
• Canonical SMILES: CC(COC(=O)c1cc(=O)[nH]c2c1cccc2)C
• InChI: InChI=1S/C14H15NO3/c1-9(2)8-18-14(17)11-7-13(16)15-12-6-4-3-5-10(11)12/h3-7,9H,8H2,1-2H3,(H,15,16)
• InChIKey: CXQBGRCKZAIJLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpropyl 2-oxo-1,2-dihydroquinoline-4-carboxylate
• IUPAC Traditional name: 2-methylpropyl 2-oxo-1H-quinoline-4-carboxylate

Database IDs

• PubChem SID: 164247198
• PubChem CID: 827787

CALCULATED PROPERTIES

• Acid pKa: 13.313137
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.71176
• LogD (pH = 7.4): 2.7117596
• Log P: 2.71176
• Molar Refractivity: 69.7917 cm^3
• Polarizability: 26.11828 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds