4-azaspiro[2.4]heptan-5-one

• ChemBase ID: 58116
• Molecular Formular: C6H9NO
• Molecular Mass: 111.14176
• Monoisotopic Mass: 111.06841391
• SMILES: C1C2(C1)CCC(=O)N2
• Canonical SMILES: O=C1CCC2(N1)CC2
• InChI: InChI=1S/C6H9NO/c8-5-1-2-6(7-5)3-4-6/h1-4H2,(H,7,8)
• InChIKey: VQUZFCQUXHZVOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-azaspiro[2.4]heptan-5-one
• IUPAC Traditional name: 4-azaspiro[2.4]heptan-5-one
• Synonyms: 4-Azaspiro[2.4]heptan-5-one

Database IDs

• MDL Number: MFCD15146411
• PubChem SID: 162062879
• PubChem CID: 10678200

CALCULATED PROPERTIES

• Acid pKa: 14.439848
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.19027624
• LogD (pH = 7.4): -0.19027609
• Log P: -0.19027604
• Molar Refractivity: 29.3587 cm^3
• Polarizability: 11.545707 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false