1H,4H,5H,6H,7H,8H-imidazo[4,5-e][1,4]diazepine-5,8-dione

• ChemBase ID: 61462
• Molecular Formular: C6H6N4O2
• Molecular Mass: 166.13744
• Monoisotopic Mass: 166.04907545
• SMILES: c12c(NC(=O)CNC1=O)nc[nH]2
• Canonical SMILES: O=C1CNC(=O)c2c(N1)nc[nH]2
• InChI: InChI=1S/C6H6N4O2/c11-3-1-7-6(12)4-5(10-3)9-2-8-4/h2H,1H2,(H,7,12)(H,8,9)(H,10,11)
• InChIKey: FXQGXBGGCANVFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,4H,5H,6H,7H,8H-imidazo[4,5-e][1,4]diazepine-5,8-dione
• IUPAC Traditional name: 1H,4H,6H,7H-imidazo[4,5-e][1,4]diazepine-5,8-dione
• Synonyms: 1,4,6,7-Tetrahydroimidazo[4,5-e][1,4]diazepine-5,8-dione

Database IDs

• CAS Number: 119584-65-5
• MDL Number: MFCD01208156
• PubChem SID: 162027203
• PubChem CID: 362126

CALCULATED PROPERTIES

• Acid pKa: 9.0856285
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.967598
• LogD (pH = 7.4): -0.97537094
• Log P: -0.9674098
• Molar Refractivity: 41.4828 cm^3
• Polarizability: 14.321506 Å^3
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false