2-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-9,10-dione

• ChemBase ID: 166941
• Molecular Formular: C14H9NO2
• Molecular Mass: 223.22676
• Monoisotopic Mass: 223.06332853
• SMILES: c12c([nH]c3c(c(=O)c1=O)cccc3)cccc2
• Canonical SMILES: O=c1c2ccccc2[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C14H9NO2/c16-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)14(13)17/h1-8,15H
• InChIKey: JDPDFSIEJKKSEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3,5,7,11,13-hexaene-9,10-dione
• IUPAC Traditional name: 2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3,5,7,11,13-hexaene-9,10-dione
• Synonyms: 5H-Dibenz[b,f]azepine-10,11-dione; Dibenzazepinodione; Dibenzazepine-10,11-dione

Database IDs

• CAS Number: 19579-83-0
• PubChem SID: 162261074
• PubChem CID: 21466861

CALCULATED PROPERTIES

• Acid pKa: 15.959554
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0114064
• LogD (pH = 7.4): 4.0114064
• Log P: 4.0114064
• Molar Refractivity: 64.501 cm^3
• Polarizability: 24.107002 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D422620

Dibenzazepine-10,11-dione is an impurity of Oxcarbazepine (O869250). Dibenzazepine-10,11-dione is used as a reagent in the preparation of bifunctional dipolar electroluminescent template for optoelectronic applications.

REFERENCES

• Chen, C.-T. et al.: Chem. Comm., 31, 3980 (2005)
• Heckendorn, R. et al.: Helv, Chim. Acta, 70, 1955 (2005)