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

• ChemBase ID: 250400
• Molecular Formular: C10H13N3O
• Molecular Mass: 191.22972
• Monoisotopic Mass: 191.10586205
• SMILES: C1(=C(C2(N(C1=O)C)CCCC2)N)C#N
• Canonical SMILES: N#CC1=C(N)C2(N(C1=O)C)CCCC2
• InChI: InChI=1S/C10H13N3O/c1-13-9(14)7(6-11)8(12)10(13)4-2-3-5-10/h2-5,12H2,1H3
• InChIKey: BGBYXHJDYKIUTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07346328
• PubChem SID: 164306310
• PubChem CID: 16226759

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.41990784
• LogD (pH = 7.4): -0.41990098
• Log P: -0.4199009
• Molar Refractivity: 53.0001 cm^3
• Polarizability: 19.659298 Å^3
• Polar Surface Area: 70.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 290 - 292°C
• Hydrophobicity(logP): 1.38

Product Information

• Purity: 95%