N-(2-methyloxolan-3-ylidene)hydroxylamine

• ChemBase ID: 81358
• Molecular Formular: C5H9NO2
• Molecular Mass: 115.13046
• Monoisotopic Mass: 115.06332853
• SMILES: N(=C\1/C(OCC1)C)\O
• Canonical SMILES: CC1OCC/C/1=N\O
• InChI: InChI=1S/C5H9NO2/c1-4-5(6-7)2-3-8-4/h4,7H,2-3H2,1H3
• InChIKey: HSZHOSLGNAZGRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methyloxolan-3-ylidene)hydroxylamine
• IUPAC Traditional name: N-(2-methyloxolan-3-ylidene)hydroxylamine
• Synonyms: 2-methyltetrahydrofuran-3-one oxime

Database IDs

• MDL Number: MFCD00105681
• PubChem SID: 162068477
• PubChem CID: 5708806

CALCULATED PROPERTIES

• Acid pKa: 10.751871
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4487416
• LogD (pH = 7.4): 0.44855174
• Log P: 0.44874406
• Molar Refractivity: 29.1041 cm^3
• Polarizability: 11.364257 Å^3
• Polar Surface Area: 41.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true