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

• ChemBase ID: 259220
• Molecular Formular: C8H5N3O3
• Molecular Mass: 191.1436
• Monoisotopic Mass: 191.03309104
• SMILES: [N+](=O)(c1cc(c2nnco2)ccc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)c1nnco1
• InChI: InChI=1S/C8H5N3O3/c12-11(13)7-3-1-2-6(4-7)8-10-9-5-14-8/h1-5H
• InChIKey: NSIRBOSXFXTYQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 5565-72-0
• MDL Number: MFCD00085145
• PubChem SID: 164315130
• PubChem CID: 2739389

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.91944
• LogD (pH = 7.4): 0.91944
• Log P: 0.91944
• Molar Refractivity: 59.4099 cm^3
• Polarizability: 17.660141 Å^3
• Polar Surface Area: 84.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 0.343

Product Information

• Purity: 95%