5-(1-chloro-2-methylpropan-2-yl)-3-(3-nitrophenyl)-1,2,4-oxadiazole

• ChemBase ID: 291324
• Molecular Formular: C12H12ClN3O3
• Molecular Mass: 281.69498
• Monoisotopic Mass: 281.05671894
• SMILES: O=[N+](c1cc(c2noc(C(C)(C)CCl)n2)ccc1)[O-]
• Canonical SMILES: ClCC(c1onc(n1)c1cccc(c1)[N+](=O)[O-])(C)C
• InChI: InChI=1S/C12H12ClN3O3/c1-12(2,7-13)11-14-10(15-19-11)8-4-3-5-9(6-8)16(17)18/h3-6H,7H2,1-2H3
• InChIKey: AZOFBWUQAQMFFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-chloro-2-methylpropan-2-yl)-3-(3-nitrophenyl)-1,2,4-oxadiazole
• IUPAC Traditional name: 5-(1-chloro-2-methylpropan-2-yl)-3-(3-nitrophenyl)-1,2,4-oxadiazole
• Synonyms: 5-(1-Chloro-2-methylpropan-2-yl)-3-(3-nitrophenyl)-1,2,4-oxadiazole

Database IDs

• CAS Number: 1133116-17-2
• MDL Number: MFCD11855935
• PubChem SID: 180676855
• PubChem CID: 46739370

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.207409
• LogD (pH = 7.4): 4.207409
• Log P: 4.207409
• Molar Refractivity: 81.3745 cm^3
• Polarizability: 26.77305 Å^3
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%