5-methyl-4,6-diazaspiro[2.4]hept-4-en-7-one

• ChemBase ID: 798796
• Molecular Formular: C6H8N2O
• Molecular Mass: 124.14052
• Monoisotopic Mass: 124.06366289
• SMILES: C1CC21N=C(NC2=O)C
• Canonical SMILES: CC1=NC2(C(=O)N1)CC2
• InChI: InChI=1S/C6H8N2O/c1-4-7-5(9)6(8-4)2-3-6/h2-3H2,1H3,(H,7,8,9)
• InChIKey: WIBAFXDPXKAILL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-4,6-diazaspiro[2.4]hept-4-en-7-one
• IUPAC Traditional name: 5-methyl-4,6-diazaspiro[2.4]hept-4-en-7-one
• Synonyms: 5-methyl-4,6-diazaspiro[2.4]hept-4-en-7-one

Database IDs

• CAS Number: 1211593-60-0

CALCULATED PROPERTIES

• Acid pKa: 13.249472
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.42554128
• LogD (pH = 7.4): -0.41049752
• Log P: -0.41030174
• Molar Refractivity: 31.6775 cm^3
• Polarizability: 12.293004 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%