7-azabicyclo[4.2.0]oct-3-en-8-one

• ChemBase ID: 82102
• Molecular Formular: C7H9NO
• Molecular Mass: 123.15246
• Monoisotopic Mass: 123.06841391
• SMILES: N1C(=O)C2C1CC=CC2
• Canonical SMILES: O=C1NC2C1CC=CC2
• InChI: InChI=1S/C7H9NO/c9-7-5-3-1-2-4-6(5)8-7/h1-2,5-6H,3-4H2,(H,8,9)
• InChIKey: IHROAFZNBVGGFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-azabicyclo[4.2.0]oct-3-en-8-one
• IUPAC Traditional name: 7-azabicyclo[4.2.0]oct-3-en-8-one
• Synonyms: 1,2,2a,3,6,6a-hexahydro-1-benzazet-2-one

Database IDs

• MDL Number: MFCD00830733
• PubChem SID: 162069221
• PubChem CID: 300278

CALCULATED PROPERTIES

• Acid pKa: 14.448577
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.23273428
• LogD (pH = 7.4): 0.23273426
• Log P: 0.23273431
• Molar Refractivity: 34.9356 cm^3
• Polarizability: 13.135593 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true