3-[(E)-1-oxo-1-(4-phenyl-1,2,5-oxadiazol-3-yl)-1$l^{5},2-diazen-2-yl]-4-phenyl-1,2,5-oxadiazole

• ChemBase ID: 56043
• Molecular Formular: C16H10N6O3
• Molecular Mass: 334.289
• Monoisotopic Mass: 334.08143821
• SMILES: n1c(c(no1)/N=[N+](/[O-])\c1c(non1)c1ccccc1)c1ccccc1
• Canonical SMILES: [O-]/[N+](=N/c1nonc1c1ccccc1)/c1nonc1c1ccccc1
• InChI: InChI=1S/C16H10N6O3/c23-22(16-14(19-25-21-16)12-9-5-2-6-10-12)17-15-13(18-24-20-15)11-7-3-1-4-8-11/h1-10H/b22-17+
• InChIKey: ATQXPBYFCCFPHJ-OQKWZONESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(E)-1-oxo-1-(4-phenyl-1,2,5-oxadiazol-3-yl)-1$l^{5},2-diazen-2-yl]-4-phenyl-1,2,5-oxadiazole
• IUPAC Traditional name: 3-[(E)-1-oxo-1-(4-phenyl-1,2,5-oxadiazol-3-yl)-1$l^{5},2-diazen-2-yl]-4-phenyl-1,2,5-oxadiazole
• Synonyms: 3-Phenyl-4-[(4-phenyl-1,2,5-oxadiazol-3-yl)-NNO-azoxy]-1,2,5-oxadiazole

Database IDs

• MDL Number: MFCD00603518
• PubChem SID: 162060806
• PubChem CID: 575565

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.3428996
• LogD (pH = 7.4): 3.3428996
• Log P: 3.3428996
• Molar Refractivity: 92.0207 cm^3
• Polarizability: 34.225117 Å^3
• Polar Surface Area: 118.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false