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

• ChemBase ID: 234951
• Molecular Formular: C8H4ClN3O3
• Molecular Mass: 225.58866
• Monoisotopic Mass: 224.99411868
• SMILES: n1c(noc1Cl)c1ccc([N+](=O)[O-])cc1
• Canonical SMILES: Clc1onc(n1)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C8H4ClN3O3/c9-8-10-7(11-15-8)5-1-3-6(4-2-5)12(13)14/h1-4H
• InChIKey: SKMDYDZRWCQKHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12815761
• PubChem SID: 164290861
• PubChem CID: 60984259

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0239
• LogD (pH = 7.4): 3.0239
• Log P: 3.0239
• Molar Refractivity: 64.4358 cm^3
• Polarizability: 19.777548 Å^3
• Polar Surface Area: 84.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120°C
• Hydrophobicity(logP): 2.069

Product Information

• Purity: 95%