2-methyl-1,3-diazaspiro[4.4]non-1-en-4-one

• ChemBase ID: 244240
• Molecular Formular: C8H12N2O
• Molecular Mass: 152.19368
• Monoisotopic Mass: 152.09496301
• SMILES: N1C(=O)C2(N=C1C)CCCC2
• Canonical SMILES: O=C1NC(=NC21CCCC2)C
• InChI: InChI=1S/C8H12N2O/c1-6-9-7(11)8(10-6)4-2-3-5-8/h2-5H2,1H3,(H,9,10,11)
• InChIKey: OEPOIGMABNTJKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1,3-diazaspiro[4.4]non-1-en-4-one
• IUPAC Traditional name: 2-methyl-1,3-diazaspiro[4.4]non-1-en-4-one
• Synonyms: 2-methyl-1,3-diazaspiro[4.4]non-1-en-4-one

Database IDs

• CAS Number: 759442-73-4
• MDL Number: MFCD04037196
• PubChem SID: 164300150
• PubChem CID: 20747568

CALCULATED PROPERTIES

• Acid pKa: 13.249512
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.45357993
• LogD (pH = 7.4): 0.47850773
• Log P: 0.47883558
• Molar Refractivity: 40.8795 cm^3
• Polarizability: 15.956264 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66 - 68°C
• Hydrophobicity(logP): -1.093

Product Information

• Purity: 95%; 98%