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

• ChemBase ID: 249785
• Molecular Formular: C10H8ClN3O3
• Molecular Mass: 253.64182
• Monoisotopic Mass: 253.02541881
• SMILES: c1(oc(nn1)c1ccc([N+](=O)[O-])cc1)C(Cl)C
• Canonical SMILES: CC(c1nnc(o1)c1ccc(cc1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C10H8ClN3O3/c1-6(11)9-12-13-10(17-9)7-2-4-8(5-3-7)14(15)16/h2-6H,1H3
• InChIKey: RIVSJAATNOYXMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07323953
• PubChem SID: 164305695
• PubChem CID: 4962681

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1486127
• LogD (pH = 7.4): 2.1486127
• Log P: 2.1486127
• Molar Refractivity: 73.0977 cm^3
• Polarizability: 23.20628 Å^3
• Polar Surface Area: 84.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161 - 163°C
• Hydrophobicity(logP): 1.44

Product Information

• Purity: 95%