3-azabicyclo[3.1.0]hexane-2,4-dione

• ChemBase ID: 264504
• Molecular Formular: C5H5NO2
• Molecular Mass: 111.0987
• Monoisotopic Mass: 111.03202841
• SMILES: C12C(C(=O)NC1=O)C2
• Canonical SMILES: O=C1NC(=O)C2C1C2
• InChI: InChI=1S/C5H5NO2/c7-4-2-1-3(2)5(8)6-4/h2-3H,1H2,(H,6,7,8)
• InChIKey: UHQOPDGATRGDDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-azabicyclo[3.1.0]hexane-2,4-dione
• IUPAC Traditional name: 3-azabicyclo[3.1.0]hexane-2,4-dione
• Synonyms: 3-azabicyclo[3.1.0]hexane-2,4-dione

Database IDs

• MDL Number: MFCD00187526
• PubChem SID: 164320414
• PubChem CID: 3720053

CALCULATED PROPERTIES

• Acid pKa: 9.82352
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.81581396
• LogD (pH = 7.4): -0.81740963
• Log P: -0.8157936
• Molar Refractivity: 25.0272 cm^3
• Polarizability: 9.864938 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96°C
• Hydrophobicity(logP): -0.957

Product Information

• Purity: 95%