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

• ChemBase ID: 122971
• Molecular Formular: C15H17NO2
• Molecular Mass: 243.30098
• Monoisotopic Mass: 243.12592879
• SMILES: C\1(=C/N(C)C)/C(=O)CC(CC1=O)c1ccccc1
• Canonical SMILES: CN(/C=C/1\C(=O)CC(CC1=O)c1ccccc1)C
• InChI: InChI=1S/C15H17NO2/c1-16(2)10-13-14(17)8-12(9-15(13)18)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3/b13-10-
• InChIKey: CLDKBLQYVMASMX-RAXLEYEMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162217324
• PubChem CID: 10890110

CALCULATED PROPERTIES

• Acid pKa: 18.009539
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2545974
• LogD (pH = 7.4): 2.2807329
• Log P: 2.2810767
• Molar Refractivity: 71.6666 cm^3
• Polarizability: 27.211012 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true