N-(1,3-dioxolan-4-ylidene)hydroxylamine

• ChemBase ID: 87126
• Molecular Formular: C3H5NO3
• Molecular Mass: 103.0767
• Monoisotopic Mass: 103.02694303
• SMILES: O1/C(=N\O)/COC1
• Canonical SMILES: O/N=C\1/COCO1
• InChI: InChI=1S/C3H5NO3/c5-4-3-1-6-2-7-3/h5H,1-2H2
• InChIKey: XEHVHZNWYPPISD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-dioxolan-4-ylidene)hydroxylamine
• IUPAC Traditional name: N-(1,3-dioxolan-4-ylidene)hydroxylamine
• Synonyms: 1,3-dioxolan-4-one oxime

Database IDs

• MDL Number: MFCD00663405
• PubChem SID: 162074242
• PubChem CID: 5853299

CALCULATED PROPERTIES

• Acid pKa: 9.955899
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.33659923
• LogD (pH = 7.4): -0.33778483
• Log P: -0.3365841
• Molar Refractivity: 20.7973 cm^3
• Polarizability: 8.509298 Å^3
• Polar Surface Area: 51.05 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true