1-acetylpiperidin-2-one

• ChemBase ID: 287393
• Molecular Formular: C7H11NO2
• Molecular Mass: 141.16774
• Monoisotopic Mass: 141.0789786
• SMILES: O=C1N(C(=O)C)CCCC1
• Canonical SMILES: O=C1CCCCN1C(=O)C
• InChI: InChI=1S/C7H11NO2/c1-6(9)8-5-3-2-4-7(8)10/h2-5H2,1H3
• InChIKey: UBDLJNPJCXUZGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-acetylpiperidin-2-one
• IUPAC Traditional name: 1-acetylpiperidin-2-one
• Synonyms: 1-Acetylpiperidin-2-one; N-ACETYL-2-PIPERIDONE

Database IDs

• CAS Number: 3326-13-4
• PubChem SID: 180672924
• PubChem CID: 11815905

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.14643233
• LogD (pH = 7.4): -0.14643233
• Log P: -0.14643233
• Molar Refractivity: 36.4248 cm^3
• Polarizability: 14.211085 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%