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

• ChemBase ID: 255885
• Molecular Formular: C9H6ClN3O3
• Molecular Mass: 239.61524
• Monoisotopic Mass: 239.00976875
• SMILES: n1c(noc1CCl)c1ccc([N+](=O)[O-])cc1
• Canonical SMILES: ClCc1onc(n1)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C9H6ClN3O3/c10-5-8-11-9(12-16-8)6-1-3-7(4-2-6)13(14)15/h1-4H,5H2
• InChIKey: DKZJFBGPUIIFGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole
• IUPAC Traditional name: 5-(chloromethyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole
• Synonyms: 5-(chloromethyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole; 5-CHLOROMETHYL-3-(4-NITRO-PHENYL)-[1,2,4]OXADIAZOLE

Database IDs

• CAS Number: 57611-19-5
• MDL Number: MFCD00452243
• PubChem SID: 164311795
• PubChem CID: 12569951

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8900528
• LogD (pH = 7.4): 2.8900528
• Log P: 2.8900528
• Molar Refractivity: 67.5996 cm^3
• Polarizability: 21.385748 Å^3
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.743

Product Information

• Purity: 95%; 98%