2-(2-methyl-4-oxo-1,4-dihydroquinolin-1-yl)acetamide

• ChemBase ID: 190905
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: n1(c(cc(=O)c2c1cccc2)C)CC(=O)N
• Canonical SMILES: NC(=O)Cn1c(C)cc(=O)c2c1cccc2
• InChI: InChI=1S/C12H12N2O2/c1-8-6-11(15)9-4-2-3-5-10(9)14(8)7-12(13)16/h2-6H,7H2,1H3,(H2,13,16)
• InChIKey: BABACYAUNUUFDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methyl-4-oxo-1,4-dihydroquinolin-1-yl)acetamide
• IUPAC Traditional name: 2-(2-methyl-4-oxoquinolin-1-yl)acetamide

Database IDs

• PubChem SID: 164246815
• PubChem CID: 905539

CALCULATED PROPERTIES

• Acid pKa: 15.907908
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6589749
• LogD (pH = 7.4): 0.6589757
• Log P: 0.6589758
• Molar Refractivity: 62.9794 cm^3
• Polarizability: 22.806046 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds