4-amino-1-methyl-2-oxo-1-azaspiro[4.4]non-3-ene-3-carboxamide

• ChemBase ID: 250471
• Molecular Formular: C10H15N3O2
• Molecular Mass: 209.245
• Monoisotopic Mass: 209.11642674
• SMILES: C1(=C(C2(N(C1=O)C)CCCC2)N)C(=O)N
• Canonical SMILES: NC(=O)C1=C(N)C2(N(C1=O)C)CCCC2
• InChI: InChI=1S/C10H15N3O2/c1-13-9(15)6(8(12)14)7(11)10(13)4-2-3-5-10/h2-5,11H2,1H3,(H2,12,14)
• InChIKey: QKWJUEIKCYGIOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1-methyl-2-oxo-1-azaspiro[4.4]non-3-ene-3-carboxamide
• IUPAC Traditional name: 4-amino-1-methyl-2-oxo-1-azaspiro[4.4]non-3-ene-3-carboxamide
• Synonyms: 4-amino-1-methyl-2-oxo-1-azaspiro[4.4]non-3-ene-3-carboxamide

Database IDs

• MDL Number: MFCD07348570
• PubChem SID: 164306381
• PubChem CID: 16226770

CALCULATED PROPERTIES

• Acid pKa: 15.827482
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4515741
• LogD (pH = 7.4): -1.4514605
• Log P: -1.451459
• Molar Refractivity: 55.843 cm^3
• Polarizability: 21.05076 Å^3
• Polar Surface Area: 89.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 255 - 257°C
• Hydrophobicity(logP): 0.85

Product Information

• Purity: 95%