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

• ChemBase ID: 124298
• Molecular Formular: C12H11NO3
• Molecular Mass: 217.22064
• Monoisotopic Mass: 217.07389322
• SMILES: n1(c2c(c(=O)cc1)cccc2)CC(=O)OC
• Canonical SMILES: COC(=O)Cn1ccc(=O)c2c1cccc2
• InChI: InChI=1S/C12H11NO3/c1-16-12(15)8-13-7-6-11(14)9-4-2-3-5-10(9)13/h2-7H,8H2,1H3
• InChIKey: IYDOWWOCDFMIPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218651
• PubChem CID: 13285415

CALCULATED PROPERTIES

• Acid pKa: 16.697878
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4097396
• LogD (pH = 7.4): 1.4097397
• Log P: 1.4097397
• Molar Refractivity: 60.1072 cm^3
• Polarizability: 22.371801 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds