8-methoxy-1,2,3-trimethyl-2H,4H-cyclohepta[c]pyrrol-4-one

• ChemBase ID: 192880
• Molecular Formular: C13H15NO2
• Molecular Mass: 217.2637
• Monoisotopic Mass: 217.11027873
• SMILES: c12c(c(n(c1C)C)C)c(=O)cccc2OC
• Canonical SMILES: COc1cccc(=O)c2c1c(C)n(c2C)C
• InChI: InChI=1S/C13H15NO2/c1-8-12-10(15)6-5-7-11(16-4)13(12)9(2)14(8)3/h5-7H,1-4H3
• InChIKey: NNDJOLZOKXFLEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-1,2,3-trimethyl-2H,4H-cyclohepta[c]pyrrol-4-one
• IUPAC Traditional name: 8-methoxy-1,2,3-trimethylcyclohepta[c]pyrrol-4-one

Database IDs

• PubChem SID: 164248790
• PubChem CID: 804120

CALCULATED PROPERTIES

• Acid pKa: 16.144087
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5062585
• LogD (pH = 7.4): 1.5062585
• Log P: 1.5062585
• Molar Refractivity: 67.736 cm^3
• Polarizability: 23.97454 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds