4-amino-1-methyl-2-oxo-1-azaspiro[4.5]dec-3-ene-3-carbonitrile

• ChemBase ID: 254334
• Molecular Formular: C11H15N3O
• Molecular Mass: 205.2563
• Monoisotopic Mass: 205.12151212
• SMILES: C1(=C(C2(N(C1=O)C)CCCCC2)N)C#N
• Canonical SMILES: N#CC1=C(N)C2(N(C1=O)C)CCCCC2
• InChI: InChI=1S/C11H15N3O/c1-14-10(15)8(7-12)9(13)11(14)5-3-2-4-6-11/h2-6,13H2,1H3
• InChIKey: FNMHPXHEGJJDLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1-methyl-2-oxo-1-azaspiro[4.5]dec-3-ene-3-carbonitrile
• IUPAC Traditional name: 4-amino-1-methyl-2-oxo-1-azaspiro[4.5]dec-3-ene-3-carbonitrile
• Synonyms: 4-amino-1-methyl-2-oxo-1-azaspiro[4.5]dec-3-ene-3-carbonitrile

Database IDs

• MDL Number: MFCD09802140
• PubChem SID: 164310244
• PubChem CID: 28818773

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.024660818
• LogD (pH = 7.4): 0.024667686
• Log P: 0.024667773
• Molar Refractivity: 57.6011 cm^3
• Polarizability: 21.493576 Å^3
• Polar Surface Area: 70.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.936

Product Information

• Purity: 95%