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

• ChemBase ID: 291389
• Molecular Formular: C12H13N3O3
• Molecular Mass: 247.24992
• Monoisotopic Mass: 247.09569129
• SMILES: O=[N+](c1ccc(c2noc(C(C)(C)C)n2)cc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)c1noc(n1)C(C)(C)C
• InChI: InChI=1S/C12H13N3O3/c1-12(2,3)11-13-10(14-18-11)8-4-6-9(7-5-8)15(16)17/h4-7H,1-3H3
• InChIKey: ZHVZYFLMBAHZKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1004398-32-6
• MDL Number: MFCD02310127
• PubChem SID: 180676920
• PubChem CID: 8895472

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.088418
• LogD (pH = 7.4): 4.088418
• Log P: 4.088418
• Molar Refractivity: 76.5488 cm^3
• Polarizability: 24.894691 Å^3
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%