8-methoxy-1,3-dimethyl-2-(3-nitrophenyl)-2H,4H-cyclohepta[c]pyrrol-4-one

• ChemBase ID: 192907
• Molecular Formular: C18H16N2O4
• Molecular Mass: 324.33064
• Monoisotopic Mass: 324.111007
• SMILES: c12c(c(n(c1C)c1cc([N+](=O)[O-])ccc1)C)c(=O)cccc2OC
• Canonical SMILES: COc1cccc(=O)c2c1c(C)n(c2C)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C18H16N2O4/c1-11-17-15(21)8-5-9-16(24-3)18(17)12(2)19(11)13-6-4-7-14(10-13)20(22)23/h4-10H,1-3H3
• InChIKey: QSTBYOVTDDNRQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248817
• PubChem CID: 906363

CALCULATED PROPERTIES

• Acid pKa: 16.101131
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5671
• LogD (pH = 7.4): 1.5671
• Log P: 1.5671
• Molar Refractivity: 105.1576 cm^3
• Polarizability: 34.3482 Å^3
• Polar Surface Area: 77.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds