8-ethoxy-1,3-dimethyl-2H,4H-cyclohepta[c]pyrrol-4-one

• ChemBase ID: 185885
• Molecular Formular: C13H15NO2
• Molecular Mass: 217.2637
• Monoisotopic Mass: 217.11027873
• SMILES: c12c(c([nH]c1C)C)c(=O)cccc2OCC
• Canonical SMILES: CCOc1cccc(=O)c2c1c(C)[nH]c2C
• InChI: InChI=1S/C13H15NO2/c1-4-16-11-7-5-6-10(15)12-8(2)14-9(3)13(11)12/h5-7,14H,4H2,1-3H3
• InChIKey: CPWPSLFCBWJPTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-ethoxy-1,3-dimethyl-2H,4H-cyclohepta[c]pyrrol-4-one
• IUPAC Traditional name: 8-ethoxy-1,3-dimethyl-2H-cyclohepta[c]pyrrol-4-one

Database IDs

• PubChem SID: 164241795
• PubChem CID: 794664

CALCULATED PROPERTIES

• Acid pKa: 13.436037
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6393903
• LogD (pH = 7.4): 1.63939
• Log P: 1.6393903
• Molar Refractivity: 67.5879 cm^3
• Polarizability: 24.055761 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds