3-(2-amino-3,5-dimethyl-4,6-dioxocyclohex-1-en-1-yl)-3-oxopropanenitrile

• ChemBase ID: 160037
• Molecular Formular: C11H12N2O3
• Molecular Mass: 220.22458
• Monoisotopic Mass: 220.08479225
• SMILES: C1(=O)C(C(=O)C(C(=C1C(=O)CC#N)N)C)C
• Canonical SMILES: N#CCC(=O)C1=C(N)C(C)C(=O)C(C1=O)C
• InChI: InChI=1S/C11H12N2O3/c1-5-9(13)8(7(14)3-4-12)11(16)6(2)10(5)15/h5-6H,3,13H2,1-2H3
• InChIKey: YJDOQFGQCLRVPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-3,5-dimethyl-4,6-dioxocyclohex-1-en-1-yl)-3-oxopropanenitrile
• IUPAC Traditional name: 3-(2-amino-3,5-dimethyl-4,6-dioxocyclohex-1-en-1-yl)-3-oxopropanenitrile
• Synonyms: 2-Amino-3,5-dimethyl-β,4,6-trioxo-1-cyclohexene-1-propanenitrile

Database IDs

• CAS Number: 887352-46-7
• PubChem SID: 162254172
• PubChem CID: 46780252

CALCULATED PROPERTIES

• Acid pKa: 8.113041
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.46044457
• LogD (pH = 7.4): 0.38745925
• Log P: 0.46372506
• Molar Refractivity: 57.6815 cm^3
• Polarizability: 21.293879 Å^3
• Polar Surface Area: 101.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Solid
• Melting Point: 250-251°C