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

• ChemBase ID: 101436
• Molecular Formular: C9H7N3O3
• Molecular Mass: 205.17018
• Monoisotopic Mass: 205.0487411
• SMILES: n1c(oc(n1)C)c1ccc([N+](=O)[O-])cc1
• Canonical SMILES: Cc1nnc(o1)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C9H7N3O3/c1-6-10-11-9(15-6)7-2-4-8(5-3-7)12(13)14/h2-5H,1H3
• InChIKey: GYXVCRNXNQDIMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 22815-99-2
• MDL Number: MFCD00186437
• PubChem SID: 162086776
• PubChem CID: 540416

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0425045
• LogD (pH = 7.4): 1.0425047
• Log P: 1.0425047
• Molar Refractivity: 63.8506 cm^3
• Polarizability: 19.410194 Å^3
• Polar Surface Area: 84.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%