2-azaspiro[4.4]nonane-1,3-dione

• ChemBase ID: 122554
• Molecular Formular: C8H11NO2
• Molecular Mass: 153.17844
• Monoisotopic Mass: 153.0789786
• SMILES: N1C(=O)C2(CC1=O)CCCC2
• Canonical SMILES: O=C1NC(=O)CC21CCCC2
• InChI: InChI=1S/C8H11NO2/c10-6-5-8(7(11)9-6)3-1-2-4-8/h1-5H2,(H,9,10,11)
• InChIKey: BGTYXSMQJAWTJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-azaspiro[4.4]nonane-1,3-dione
• IUPAC Traditional name: 2-azaspiro[4.4]nonane-1,3-dione
• Synonyms: 2-azaspiro[4.4]nonane-1,3-dione

Database IDs

• CAS Number: 1124-95-4
• MDL Number: MFCD06382829
• PubChem SID: 162216907
• PubChem CID: 4961799

CALCULATED PROPERTIES

• Acid pKa: 10.424034
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.53093535
• LogD (pH = 7.4): 0.5305344
• Log P: 0.5309405
• Molar Refractivity: 38.7567 cm^3
• Polarizability: 15.32737 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 107°C
• Hydrophobicity(logP): 0.26

Product Information

• Purity: 95%