1H,2H,3H,4H,5H,6H-pyrrolo[3,2-e][1,4]diazepine-2,5-dione

• ChemBase ID: 15538
• Molecular Formular: C7H7N3O2
• Molecular Mass: 165.14938
• Monoisotopic Mass: 165.05382648
• SMILES: c12c(cc[nH]1)NC(=O)CNC2=O
• Canonical SMILES: O=C1CNC(=O)c2c(N1)cc[nH]2
• InChI: InChI=1S/C7H7N3O2/c11-5-3-9-7(12)6-4(10-5)1-2-8-6/h1-2,8H,3H2,(H,9,12)(H,10,11)
• InChIKey: NZZVAOABZOBCTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,2H,3H,4H,5H,6H-pyrrolo[3,2-e][1,4]diazepine-2,5-dione
• IUPAC Traditional name: 1H,3H,4H,6H-pyrrolo[3,2-e][1,4]diazepine-2,5-dione
• Synonyms: 1,3,4,6-Tetrahydropyrrolo[3,2-e]-[1,4]diazepine-2,5-dione

Database IDs

• MDL Number: MFCD07366981
• PubChem SID: 160978845
• PubChem CID: 28305725

CALCULATED PROPERTIES

• Acid pKa: 11.596866
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -0.36351353
• LogD (pH = 7.4): -0.36353943
• Log P: -0.3635132
• Molar Refractivity: 42.9733 cm^3
• Polarizability: 15.128183 Å^3
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%