N-(3-formylquinolin-7-yl)acetamide

• ChemBase ID: 803113
• Molecular Formular: C12H10N2O2
• Molecular Mass: 214.22
• Monoisotopic Mass: 214.07422757
• SMILES: CC(=O)Nc1cc2c(cc1)cc(cn2)C=O
• Canonical SMILES: O=Cc1cnc2c(c1)ccc(c2)NC(=O)C
• InChI: InChI=1S/C12H10N2O2/c1-8(16)14-11-3-2-10-4-9(7-15)6-13-12(10)5-11/h2-7H,1H3,(H,14,16)
• InChIKey: WKOACUPLDNIAMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-formylquinolin-7-yl)acetamide
• IUPAC Traditional name: N-(3-formylquinolin-7-yl)acetamide
• Synonyms: N-(3-FORMYLQUINOLIN-7-YL)ACETAMIDE

CALCULATED PROPERTIES

• Acid pKa: 13.99728
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0799218
• LogD (pH = 7.4): 1.0810981
• Log P: 1.0811132
• Molar Refractivity: 61.4263 cm^3
• Polarizability: 23.718143 Å^3
• Polar Surface Area: 59.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%