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

• ChemBase ID: 272957
• Molecular Formular: C11H10N2O2
• Molecular Mass: 202.2093
• Monoisotopic Mass: 202.07422757
• SMILES: n1(c2c(c(=O)cc1)cccc2)CC(=O)N
• Canonical SMILES: NC(=O)Cn1ccc(=O)c2c1cccc2
• InChI: InChI=1S/C11H10N2O2/c12-11(15)7-13-6-5-10(14)8-3-1-2-4-9(8)13/h1-6H,7H2,(H2,12,15)
• InChIKey: GVNOEMMGTSMBME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12401881
• PubChem SID: 164328867
• PubChem CID: 43840085

CALCULATED PROPERTIES

• Acid pKa: 15.793598
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.45690265
• LogD (pH = 7.4): 0.45690304
• Log P: 0.45690304
• Molar Refractivity: 57.1603 cm^3
• Polarizability: 20.968761 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 294 - 296°C
• Hydrophobicity(logP): -1.013

Product Information

• Purity: 95%