2-[(dimethylamino)methylidene]-5,5-dimethylcyclohexane-1,3-dione

• ChemBase ID: 122964
• Molecular Formular: C11H17NO2
• Molecular Mass: 195.25818
• Monoisotopic Mass: 195.12592879
• SMILES: C1(=CN(C)C)C(=O)CC(CC1=O)(C)C
• Canonical SMILES: CN(C=C1C(=O)CC(CC1=O)(C)C)C
• InChI: InChI=1S/C11H17NO2/c1-11(2)5-9(13)8(7-12(3)4)10(14)6-11/h7H,5-6H2,1-4H3
• InChIKey: FQROYQHOQIIRBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(dimethylamino)methylidene]-5,5-dimethylcyclohexane-1,3-dione
• IUPAC Traditional name: 2-[(dimethylamino)methylidene]-5,5-dimethylcyclohexane-1,3-dione
• Synonyms: 2-((dimethylamino)methylene)-5,5-dimethylcyclohexane-1,3-dione

Database IDs

• PubChem SID: 162217317
• PubChem CID: 689850

CALCULATED PROPERTIES

• Acid pKa: 19.08407
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4208144
• LogD (pH = 7.4): 1.4469758
• Log P: 1.4473197
• Molar Refractivity: 56.0467 cm^3
• Polarizability: 21.303307 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

InterBioScreen - BB_SC-5712

Isomers