[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methanamine

• ChemBase ID: 802544
• Molecular Formular: C9H8N4O3
• Molecular Mass: 220.18482
• Monoisotopic Mass: 220.05964014
• SMILES: C(N)c1onc(n1)c1cc(ccc1)[N+](=O)[O-]
• Canonical SMILES: NCc1onc(n1)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C9H8N4O3/c10-5-8-11-9(12-16-8)6-2-1-3-7(4-6)13(14)15/h1-4H,5,10H2
• InChIKey: VRBFZLQIYKEFAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methanamine
• IUPAC Traditional name: [3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methanamine
• Synonyms: 1-[3-(3-NITROPHENYL)-1,2,4-OXADIAZOL-5-YL]METHANAMINE

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.2072281
• LogD (pH = 7.4): 1.223438
• Log P: 1.4033791
• Molar Refractivity: 66.2061 cm^3
• Polarizability: 21.00983 Å^3
• Polar Surface Area: 108.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%