4-oxo-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-1-ium-1-olate

• ChemBase ID: 120387
• Molecular Formular: C6H6N2O3
• Molecular Mass: 154.12344
• Monoisotopic Mass: 154.03784206
• SMILES: [n+]1(c2c(no1)C(=O)CCC2)[O-]
• Canonical SMILES: O=C1CCCc2c1no[n+]2[O-]
• InChI: InChI=1S/C6H6N2O3/c9-5-3-1-2-4-6(5)7-11-8(4)10/h1-3H2
• InChIKey: JZJKEJLEBBRJMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-1-ium-1-olate
• IUPAC Traditional name: 4-oxo-6,7-dihydro-5H-2,1,3-benzoxadiazol-1-ium-1-olate
• Synonyms: 4-oxo-4,5,6,7-tetrahydrobenzo[c][1,2,5]oxadiazole 1-oxide

Database IDs

• PubChem SID: 162214740
• PubChem CID: 580034

CALCULATED PROPERTIES

• Acid pKa: 13.398487
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.4937
• LogD (pH = 7.4): -0.49370044
• Log P: -0.4937
• Molar Refractivity: 57.4077 cm^3
• Polarizability: 12.853679 Å^3
• Polar Surface Area: 68.56 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true