2-(diaminomethylidene)-5,5-dimethylcyclohexane-1,3-dione

• ChemBase ID: 57994
• Molecular Formular: C9H14N2O2
• Molecular Mass: 182.21966
• Monoisotopic Mass: 182.1055277
• SMILES: C1(=C(N)N)C(=O)CC(CC1=O)(C)C
• Canonical SMILES: NC(=C1C(=O)CC(CC1=O)(C)C)N
• InChI: InChI=1S/C9H14N2O2/c1-9(2)3-5(12)7(8(10)11)6(13)4-9/h3-4,10-11H2,1-2H3
• InChIKey: LIDGPSWCXXAQPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(diaminomethylidene)-5,5-dimethylcyclohexane-1,3-dione
• IUPAC Traditional name: 2-(diaminomethylidene)-5,5-dimethylcyclohexane-1,3-dione
• Synonyms: 2-(Diaminomethylene)-5,5-dimethylcyclohexane-1,3-dione

Database IDs

• MDL Number: MFCD00461409
• PubChem SID: 162062757
• PubChem CID: 1523228

CALCULATED PROPERTIES

• Acid pKa: 18.64206
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.2703654
• LogD (pH = 7.4): 0.27256393
• Log P: 0.27259204
• Molar Refractivity: 58.9134 cm^3
• Polarizability: 18.779694 Å^3
• Polar Surface Area: 86.18 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false