1-methyl-3-methylidenepiperidin-2-one

• ChemBase ID: 253464
• Molecular Formular: C7H11NO
• Molecular Mass: 125.16834
• Monoisotopic Mass: 125.08406398
• SMILES: C1(=O)N(CCCC1=C)C
• Canonical SMILES: CN1CCCC(=C)C1=O
• InChI: InChI=1S/C7H11NO/c1-6-4-3-5-8(2)7(6)9/h1,3-5H2,2H3
• InChIKey: NNYWTYAXHYQBND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-methylidenepiperidin-2-one
• IUPAC Traditional name: 1-methyl-3-methylidenepiperidin-2-one
• Synonyms: 1-methyl-3-methylenepiperidin-2-one

Database IDs

• CAS Number: 1690-73-9
• MDL Number: MFCD09040526
• PubChem SID: 164309374
• PubChem CID: 10486852

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.5398258
• LogD (pH = 7.4): 0.5399416
• Log P: 0.5399431
• Molar Refractivity: 36.1335 cm^3
• Polarizability: 13.860147 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.757

Product Information

• Purity: 95%