8-oxa-2-azatricyclo[8.4.0.0^{2,6}]tetradeca-1(14),3,5,10,12-pentaene-7,9-dione

• ChemBase ID: 86210
• Molecular Formular: C12H7NO3
• Molecular Mass: 213.18888
• Monoisotopic Mass: 213.04259309
• SMILES: o1c(=O)c2c(cccc2)n2c(ccc2)c1=O
• Canonical SMILES: O=c1oc(=O)c2c(n3c1ccc3)cccc2
• InChI: InChI=1S/C12H7NO3/c14-11-8-4-1-2-5-9(8)13-7-3-6-10(13)12(15)16-11/h1-7H
• InChIKey: VAGZEMPRSPZMLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-oxa-2-azatricyclo[8.4.0.0^{2,6}]tetradeca-1(14),3,5,10,12-pentaene-7,9-dione
• IUPAC Traditional name: 8-oxa-2-azatricyclo[8.4.0.0^{2,6}]tetradeca-1(14),3,5,10,12-pentaene-7,9-dione
• Synonyms: 4H,6H-Benzo[e]pyrrolo[2,1-c][1,4]oxazepine-4,6-dione

Database IDs

• MDL Number: MFCD00662464
• PubChem SID: 162073326
• PubChem CID: 2797999

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.309
• LogD (pH = 7.4): 1.309
• Log P: 1.309
• Molar Refractivity: 66.9949 cm^3
• Polarizability: 22.055342 Å^3
• Polar Surface Area: 48.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful