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

• ChemBase ID: 255784
• Molecular Formular: C9H7N3O3
• Molecular Mass: 205.17018
• Monoisotopic Mass: 205.0487411
• SMILES: [N+](=O)(c1c(cc(c2nnco2)cc1)C)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1C)c1nnco1
• InChI: InChI=1S/C9H7N3O3/c1-6-4-7(9-11-10-5-15-9)2-3-8(6)12(13)14/h2-5H,1H3
• InChIKey: OAPXUWIOORWKCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11833085
• PubChem SID: 164311694
• PubChem CID: 39869539

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4328613
• LogD (pH = 7.4): 1.4328613
• Log P: 1.4328613
• Molar Refractivity: 64.4511 cm^3
• Polarizability: 19.413717 Å^3
• Polar Surface Area: 84.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 0.768

Product Information

• Purity: 95%