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

• ChemBase ID: 78799
• Molecular Formular: C8H5N3O3
• Molecular Mass: 191.1436
• Monoisotopic Mass: 191.03309104
• SMILES: [N+](=O)(c1cccc(c1)c1nocn1)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)c1nocn1
• InChI: InChI=1S/C8H5N3O3/c12-11(13)7-3-1-2-6(4-7)8-9-5-14-10-8/h1-5H
• InChIKey: BXMPGUQFWQUYRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-nitrophenyl)-1,2,4-oxadiazole
• IUPAC Traditional name: 3-(3-nitrophenyl)-1,2,4-oxadiazole
• Synonyms: 3-(1,2,4-Oxadiazol-3-yl)nitrobenzene; 3-(3-Nitrophenyl)-1,2,4-oxadiazole

Database IDs

• CAS Number: 90049-83-5
• MDL Number: MFCD00052248
• PubChem SID: 162043562
• PubChem CID: 2774286

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: 17.658628 Å^3
• Polar Surface Area: 84.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.181

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%