bis(3-nitrophenyl)-1,2,4-oxadiazole

• ChemBase ID: 291277
• Molecular Formular: C14H8N4O5
• Molecular Mass: 312.23712
• Monoisotopic Mass: 312.04946938
• SMILES: O=[N+](c1cc(c2nc(c3cccc([N+](=O)[O-])c3)no2)ccc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)c1onc(n1)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C14H8N4O5/c19-17(20)11-5-1-3-9(7-11)13-15-14(23-16-13)10-4-2-6-12(8-10)18(21)22/h1-8H
• InChIKey: DLOMOIFOKNNPRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(3-nitrophenyl)-1,2,4-oxadiazole
• IUPAC Traditional name: bis(3-nitrophenyl)-1,2,4-oxadiazole
• Synonyms: 3,5-Bis(3-nitrophenyl)-1,2,4-oxadiazole

Database IDs

• CAS Number: 74229-71-3
• MDL Number: MFCD01624374
• PubChem SID: 180676808
• PubChem CID: 1422753

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.112105
• LogD (pH = 7.4): 4.112105
• Log P: 4.112105
• Molar Refractivity: 99.8278 cm^3
• Polarizability: 29.793802 Å^3
• Polar Surface Area: 125.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%