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

• ChemBase ID: 255675
• Molecular Formular: C8H5N3O3
• Molecular Mass: 191.1436
• Monoisotopic Mass: 191.03309104
• SMILES: [N+](=O)(c1ccc(c2ncon2)cc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)c1nocn1
• InChI: InChI=1S/C8H5N3O3/c12-11(13)7-3-1-6(2-4-7)8-9-5-14-10-8/h1-5H
• InChIKey: KWOHXJCKLMGBFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00274808
• PubChem SID: 164311585
• PubChem CID: 2798288

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0750058
• LogD (pH = 7.4): 2.0750058
• Log P: 2.0750058
• Molar Refractivity: 59.4099 cm^3
• Polarizability: 17.65947 Å^3
• Polar Surface Area: 84.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168°C
• Hydrophobicity(logP): 1.344

Product Information

• Purity: 95%