(E)-N-[1-(4-methyl-1,2,5-oxadiazol-3-yl)ethylidene]hydroxylamine

• ChemBase ID: 56058
• Molecular Formular: C5H7N3O2
• Molecular Mass: 141.12798
• Monoisotopic Mass: 141.05382648
• SMILES: n1c(c(no1)/C(=N/O)/C)C
• Canonical SMILES: C/C(=N\O)/c1nonc1C
• InChI: InChI=1S/C5H7N3O2/c1-3(6-9)5-4(2)7-10-8-5/h9H,1-2H3/b6-3+
• InChIKey: MYHXUYAGTIWVIR-ZZXKWVIFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-[1-(4-methyl-1,2,5-oxadiazol-3-yl)ethylidene]hydroxylamine
• IUPAC Traditional name: (E)-N-[1-(4-methyl-1,2,5-oxadiazol-3-yl)ethylidene]hydroxylamine
• Synonyms: (1E)-1-(4-Methyl-1,2,5-oxadiazol-3-yl)ethanone oxime

Database IDs

• MDL Number: MFCD00464147
• PubChem SID: 162060821
• PubChem CID: 45076501

CALCULATED PROPERTIES

• Acid pKa: 5.637823
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5898159
• LogD (pH = 7.4): -2.028694
• Log P: -0.3535611
• Molar Refractivity: 34.8726 cm^3
• Polarizability: 12.443801 Å^3
• Polar Surface Area: 71.51 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false