7-bromo-4-(λ5,-diazynylidene)-4,5-dihydro-2,1,3-benzoxadiazol-5-one

• ChemBase ID: 120487
• Molecular Formular: C6HBrN4O2
• Molecular Mass: 241.00174
• Monoisotopic Mass: 239.92828729
• SMILES: c12c(C(=CC(=O)C1=[N+]=[N-])Br)non2
• Canonical SMILES: [N-]=[N+]=C1C(=O)C=C(c2c1non2)Br
• InChI: InChI=1S/C6HBrN4O2/c7-2-1-3(12)5(9-8)6-4(2)10-13-11-6/h1H
• InChIKey: CGUPZSBSJPZKTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-4-(λ^5,-diazynylidene)-4,5-dihydro-2,1,3-benzoxadiazol-5-one
• IUPAC Traditional name: 7-bromo-4-(λ^5,-diazynylidene)-2,1,3-benzoxadiazol-5-one
• Synonyms: 7-bromo-4-diazobenzo[c][1,2,5]oxadiazol-5(4H)-one

Database IDs

• PubChem SID: 162214840
• PubChem CID: 571210

CALCULATED PROPERTIES

• Acid pKa: 8.501618
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.6228243
• LogD (pH = 7.4): -0.6301429
• Log P: -0.6227245
• Molar Refractivity: 46.0258 cm^3
• Polarizability: 16.58335 Å^3
• Polar Surface Area: 73.06 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true