3-(4-nitrophenyl)-1,2,4-oxadiazol-5-amine

• ChemBase ID: 286544
• Molecular Formular: C8H6N4O3
• Molecular Mass: 206.15824
• Monoisotopic Mass: 206.04399007
• SMILES: n1c(noc1N)c1ccc([N+](=O)[O-])cc1
• Canonical SMILES: Nc1onc(n1)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C8H6N4O3/c9-8-10-7(11-15-8)5-1-3-6(4-2-5)12(13)14/h1-4H,(H2,9,10,11)
• InChIKey: FOFQABCKMXDLGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16764849
• PubChem SID: 180672075
• PubChem CID: 13865592

CALCULATED PROPERTIES

• Acid pKa: 11.649344
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0119724
• LogD (pH = 7.4): 2.0119507
• Log P: 2.0119743
• Molar Refractivity: 63.5836 cm^3
• Polarizability: 18.820803 Å^3
• Polar Surface Area: 110.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 294 - 296°C
• Hydrophobicity(logP): 1.322

Product Information

• Purity: 95%