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

• ChemBase ID: 803256
• Molecular Formular: C9H8N4O3
• Molecular Mass: 220.18482
• Monoisotopic Mass: 220.05964014
• SMILES: C(N)c1oc(nn1)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: NCc1nnc(o1)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C9H8N4O3/c10-5-8-11-12-9(16-8)6-1-3-7(4-2-6)13(14)15/h1-4H,5,10H2
• InChIKey: BVOKHDPIBIEFRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5515178
• LogD (pH = 7.4): -0.08610001
• Log P: 0.11837487
• Molar Refractivity: 66.2061 cm^3
• Polarizability: 21.012146 Å^3
• Polar Surface Area: 108.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%