4-(quinolin-2-yl)but-3-en-2-one

• ChemBase ID: 79977
• Molecular Formular: C13H11NO
• Molecular Mass: 197.23254
• Monoisotopic Mass: 197.08406398
• SMILES: n1c(ccc2ccccc12)/C=C/C(=O)C
• Canonical SMILES: CC(=O)/C=C/c1ccc2c(n1)cccc2
• InChI: InChI=1S/C13H11NO/c1-10(15)6-8-12-9-7-11-4-2-3-5-13(11)14-12/h2-9H,1H3
• InChIKey: ZFAXBDTVRSPYNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(quinolin-2-yl)but-3-en-2-one
• IUPAC Traditional name: 4-(quinolin-2-yl)but-3-en-2-one
• Synonyms: 4-(2-quinolyl)but-3-en-2-one

Database IDs

• MDL Number: MFCD00218895
• PubChem SID: 162044740
• PubChem CID: 736420

CALCULATED PROPERTIES

• Acid pKa: 19.41542
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8467224
• LogD (pH = 7.4): 2.8568962
• Log P: 2.8570275
• Molar Refractivity: 60.0852 cm^3
• Polarizability: 24.29424 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true