1-(azetidin-1-yl)prop-2-en-1-one

• ChemBase ID: 272142
• Molecular Formular: C6H9NO
• Molecular Mass: 111.14176
• Monoisotopic Mass: 111.06841391
• SMILES: C(=O)(N1CCC1)C=C
• Canonical SMILES: C=CC(=O)N1CCC1
• InChI: InChI=1S/C6H9NO/c1-2-6(8)7-4-3-5-7/h2H,1,3-5H2
• InChIKey: FQCJGOFQLJELIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azetidin-1-yl)prop-2-en-1-one
• IUPAC Traditional name: 1-(azetidin-1-yl)prop-2-en-1-one
• Synonyms: 1-(azetidin-1-yl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD12091259
• PubChem SID: 164328052
• PubChem CID: 25230596

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.06176132
• LogD (pH = 7.4): 0.061791226
• Log P: 0.061791606
• Molar Refractivity: 31.8034 cm^3
• Polarizability: 12.020745 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.092

Product Information

• Purity: 95%