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

• ChemBase ID: 291388
• Molecular Formular: C12H13N3O3
• Molecular Mass: 247.24992
• Monoisotopic Mass: 247.09569129
• SMILES: O=[N+](c1cc(c2noc(C(C)(C)C)n2)ccc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)c1noc(n1)C(C)(C)C
• InChI: InChI=1S/C12H13N3O3/c1-12(2,3)11-13-10(14-18-11)8-5-4-6-9(7-8)15(16)17/h4-7H,1-3H3
• InChIKey: KYPMVLKLTRSNTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1004398-30-4
• MDL Number: MFCD02310126
• PubChem SID: 180676919
• PubChem CID: 8895470

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.0884175
• LogD (pH = 7.4): 4.088418
• Log P: 4.088418
• Molar Refractivity: 76.5488 cm^3
• Polarizability: 24.893826 Å^3
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%