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

• ChemBase ID: 84635
• Molecular Formular: C10H8ClN3O3
• Molecular Mass: 253.64182
• Monoisotopic Mass: 253.02541881
• SMILES: [N+](=O)(c1c(cc(cc1)c1nnc(o1)CCl)C)[O-]
• Canonical SMILES: ClCc1nnc(o1)c1ccc(c(c1)C)[N+](=O)[O-]
• InChI: InChI=1S/C10H8ClN3O3/c1-6-4-7(2-3-8(6)14(15)16)10-13-12-9(5-11)17-10/h2-4H,5H2,1H3
• InChIKey: CTSDFOQGUVRPGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 298187-48-1
• MDL Number: MFCD00277917
• PubChem SID: 162071751
• PubChem CID: 2782311

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0932698
• LogD (pH = 7.4): 2.0932698
• Log P: 2.0932698
• Molar Refractivity: 73.645 cm^3
• Polarizability: 23.135468 Å^3
• Polar Surface Area: 84.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%