2-[(dimethylamino)methylidene]-5-(furan-2-yl)cyclohexane-1,3-dione

• ChemBase ID: 123958
• Molecular Formular: C13H15NO3
• Molecular Mass: 233.2631
• Monoisotopic Mass: 233.10519335
• SMILES: C\1(=C\N(C)C)/C(=O)CC(c2occc2)CC1=O
• Canonical SMILES: CN(/C=C/1\C(=O)CC(CC1=O)c1ccco1)C
• InChI: InChI=1S/C13H15NO3/c1-14(2)8-10-11(15)6-9(7-12(10)16)13-4-3-5-17-13/h3-5,8-9H,6-7H2,1-2H3/b10-8-
• InChIKey: VUVAWQZXTDKUEM-NTMALXAHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218311
• PubChem CID: 30033345

CALCULATED PROPERTIES

• Acid pKa: 16.612478
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2369162
• LogD (pH = 7.4): 1.2630262
• Log P: 1.2633694
• Molar Refractivity: 64.1345 cm^3
• Polarizability: 24.096724 Å^3
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true