(Z)-2-(2,1,3-benzoxadiazol-5-yloxy)-N'-hydroxyethenimidamide

• ChemBase ID: 101627
• Molecular Formular: C8H8N4O3
• Molecular Mass: 208.17412
• Monoisotopic Mass: 208.05964014
• SMILES: c12c(non2)ccc(c1)OC/C(=N/O)/N
• Canonical SMILES: O/N=C(/COc1ccc2c(c1)non2)\N
• InChI: InChI=1S/C8H8N4O3/c9-8(10-13)4-14-5-1-2-6-7(3-5)12-15-11-6/h1-3,13H,4H2,(H2,9,10)
• InChIKey: LXLDEOOZYWLZAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-2-(2,1,3-benzoxadiazol-5-yloxy)-N'-hydroxyethenimidamide
• IUPAC Traditional name: (Z)-2-(2,1,3-benzoxadiazol-5-yloxy)-N'-hydroxyethenimidamide
• Synonyms: 2-(2,1,3-benzoxadiazol-5-yloxy)-N'-hydroxyethanimidamide

Database IDs

• CAS Number: 690632-81-6
• MDL Number: MFCD00209258
• PubChem SID: 162088536
• PubChem CID: 9584422

CALCULATED PROPERTIES

• Acid pKa: 8.905276
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.097827375
• LogD (pH = 7.4): -0.110089906
• Log P: -0.096715614
• Molar Refractivity: 50.4486 cm^3
• Polarizability: 19.946451 Å^3
• Polar Surface Area: 106.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%