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

• ChemBase ID: 192987
• Molecular Formular: C18H16BrNO2
• Molecular Mass: 358.22914
• Monoisotopic Mass: 357.03644076
• SMILES: c12c(c(n(c1C)c1ccc(cc1)Br)C)c(=O)cccc2OC
• Canonical SMILES: COc1cccc(=O)c2c1c(C)n(c2C)c1ccc(cc1)Br
• InChI: InChI=1S/C18H16BrNO2/c1-11-17-15(21)5-4-6-16(22-3)18(17)12(2)20(11)14-9-7-13(19)8-10-14/h4-10H,1-3H3
• InChIKey: HBSRBXIHELHQII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248897
• PubChem CID: 1331531

CALCULATED PROPERTIES

• Acid pKa: 16.101183
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4053
• LogD (pH = 7.4): 2.4053
• Log P: 2.4053
• Molar Refractivity: 105.4557 cm^3
• Polarizability: 35.171604 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds