4-methyl-3-(3-oxobutyl)-1,2-dihydroquinolin-2-one

• ChemBase ID: 183687
• Molecular Formular: C14H15NO2
• Molecular Mass: 229.2744
• Monoisotopic Mass: 229.11027873
• SMILES: c1(c(=O)[nH]c2c(c1C)cccc2)CCC(=O)C
• Canonical SMILES: CC(=O)CCc1c(=O)[nH]c2c(c1C)cccc2
• InChI: InChI=1S/C14H15NO2/c1-9(16)7-8-12-10(2)11-5-3-4-6-13(11)15-14(12)17/h3-6H,7-8H2,1-2H3,(H,15,17)
• InChIKey: GTMZKESNFYTSOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3-(3-oxobutyl)-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 4-methyl-3-(3-oxobutyl)-1H-quinolin-2-one

Database IDs

• PubChem SID: 164239597
• PubChem CID: 790338

CALCULATED PROPERTIES

• Acid pKa: 13.599184
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1906085
• LogD (pH = 7.4): 2.1906083
• Log P: 2.1906085
• Molar Refractivity: 68.3368 cm^3
• Polarizability: 25.42826 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds