6-methyl-5,7-diazaspiro[2.5]oct-6-en-4-one

• ChemBase ID: 798797
• Molecular Formular: C7H10N2O
• Molecular Mass: 138.1671
• Monoisotopic Mass: 138.07931295
• SMILES: C1CC21C(=O)NC(=NC2)C
• Canonical SMILES: O=C1NC(=NCC21CC2)C
• InChI: InChI=1S/C7H10N2O/c1-5-8-4-7(2-3-7)6(10)9-5/h2-4H2,1H3,(H,8,9,10)
• InChIKey: FIJGXAHAZYNVLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-5,7-diazaspiro[2.5]oct-6-en-4-one
• IUPAC Traditional name: 6-methyl-5,7-diazaspiro[2.5]oct-6-en-4-one
• Synonyms: 6-methyl-5,7-diazaspiro[2.5]oct-6-en-4-one

Database IDs

• CAS Number: 1211595-87-7

CALCULATED PROPERTIES

• Acid pKa: 13.503638
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8958439
• LogD (pH = 7.4): -0.45866755
• Log P: -0.231726
• Molar Refractivity: 36.3992 cm^3
• Polarizability: 14.122968 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%