1-(5-methylpyridin-2-yl)propan-2-one

• ChemBase ID: 306595
• Molecular Formular: C9H11NO
• Molecular Mass: 149.18974
• Monoisotopic Mass: 149.08406398
• SMILES: n1c(CC(=O)C)ccc(c1)C
• Canonical SMILES: CC(=O)Cc1ccc(cn1)C
• InChI: InChI=1S/C9H11NO/c1-7-3-4-9(10-6-7)5-8(2)11/h3-4,6H,5H2,1-2H3
• InChIKey: IHWRVCONMXLQQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-methylpyridin-2-yl)propan-2-one
• IUPAC Traditional name: 1-(5-methylpyridin-2-yl)propan-2-one
• Synonyms: 1-(5-methylpyridin-2-yl)acetone

Database IDs

• CAS Number: 73010-36-3
• MDL Number: MFCD09864215

CALCULATED PROPERTIES

• Molar Refractivity: 43.429 cm^3
• Polarizability: 16.78722 Å^3
• Polar Surface Area: 29.96 Å^2
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5322852
• LogD (pH = 7.4): 1.620952
• Log P: 1.622219