1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2,9-dione

• ChemBase ID: 167647
• Molecular Formular: C11H10N2O2
• Molecular Mass: 202.2093
• Monoisotopic Mass: 202.07422757
• SMILES: c1cc2c3c(c1)C(=O)CCCn3c(=O)[nH]2
• Canonical SMILES: O=C1CCCn2c3c1cccc3[nH]c2=O
• InChI: InChI=1S/C11H10N2O2/c14-9-5-2-6-13-10-7(9)3-1-4-8(10)12-11(13)15/h1,3-4H,2,5-6H2,(H,12,15)
• InChIKey: QDMYVAGJPVQRSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diazatricyclo[6.4.1.0^4,^1^3]trideca-4,6,8(13)-triene-2,9-dione
• IUPAC Traditional name: 1,3-diazatricyclo[6.4.1.0^4,^1^3]trideca-4,6,8(13)-triene-2,9-dione
• Synonyms: 5,6-Dihydroimidazo[4,5,1-jk][1]benzazepine-2,7(1H,4H)-dione

Database IDs

• CAS Number: 92260-81-6
• PubChem SID: 162261780
• PubChem CID: 13309396

CALCULATED PROPERTIES

• Acid pKa: 12.7895
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9750592
• LogD (pH = 7.4): 0.97505754
• Log P: 0.9750592
• Molar Refractivity: 56.4088 cm^3
• Polarizability: 20.4706 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMF; DMSO; Methanol
• Apperance: Pale Yellow Solid