2-butyl-5-(4-nitrophenyl)-1,3,4-oxadiazole

• ChemBase ID: 40365
• Molecular Formular: C12H13N3O3
• Molecular Mass: 247.24992
• Monoisotopic Mass: 247.09569129
• SMILES: o1c(nnc1CCCC)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: CCCCc1nnc(o1)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C12H13N3O3/c1-2-3-4-11-13-14-12(18-11)9-5-7-10(8-6-9)15(16)17/h5-8H,2-4H2,1H3
• InChIKey: JJSHJNMZAAFTEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butyl-5-(4-nitrophenyl)-1,3,4-oxadiazole
• IUPAC Traditional name: 2-butyl-5-(4-nitrophenyl)-1,3,4-oxadiazole
• Synonyms: 2-Butyl-5-(4-nitrophenyl)-1,3,4-oxadiazole; 2-Butyl-5-(4-nitrophenyl)-1,3,4-oxadiazole 95%

Database IDs

• MDL Number: MFCD06797384
• PubChem SID: 162045128
• PubChem CID: 2763461

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6321778
• LogD (pH = 7.4): 2.6321778
• Log P: 2.6321778
• Molar Refractivity: 77.6795 cm^3
• Polarizability: 24.896973 Å^3
• Polar Surface Area: 84.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68 - 70 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%