3,9-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-2,8-dione

• ChemBase ID: 60963
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: C1(=O)N2C(C(=O)Nc3c1cccc3)CCC2
• Canonical SMILES: O=C1Nc2ccccc2C(=O)N2C1CCC2
• InChI: InChI=1S/C12H12N2O2/c15-11-10-6-3-7-14(10)12(16)8-4-1-2-5-9(8)13-11/h1-2,4-5,10H,3,6-7H2,(H,13,15)
• InChIKey: MXBNEEHQIDLPLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-2,8-dione; 3,9-diazatricyclo[8.4.0.0^{3,7}]tetradeca-1(10),11,13-triene-2,8-dione
• IUPAC Traditional name: 3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-2,8-dione; 3,9-diazatricyclo[8.4.0.0^{3,7}]tetradeca-1(10),11,13-triene-2,8-dione
• Synonyms: 2,3-dihydro-1H-benzo[e]pyrrolo[1,2-a][1,4]diazepine-5,11(10H,11aH)-dione; 2,3-Dihydro-1H-pyrrolo[2,1-c][1,4]benzodiazepine-5,11(10H,11aH)-dione

Database IDs

• CAS Number: 18877-34-4
• MDL Number: MFCD00835301
• PubChem SID: 162026704
• PubChem CID: 551139

CALCULATED PROPERTIES

• Acid pKa: 12.020481
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4780312
• LogD (pH = 7.4): 1.4780215
• Log P: 1.4780314
• Molar Refractivity: 60.52 cm^3
• Polarizability: 22.126907 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false