(2E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(N-hydroxyimino)acetamide

• ChemBase ID: 231902
• Molecular Formular: C10H10N2O4
• Molecular Mass: 222.1974
• Monoisotopic Mass: 222.06405681
• SMILES: c12cc(NC(=O)/C=N/O)ccc1OCCO2
• Canonical SMILES: O/N=C/C(=O)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C10H10N2O4/c13-10(6-11-14)12-7-1-2-8-9(5-7)16-4-3-15-8/h1-2,5-6,14H,3-4H2,(H,12,13)/b11-6+
• InChIKey: RYGNABOONRGSDG-IZZDOVSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(N-hydroxyimino)acetamide
• IUPAC Traditional name: (2E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(N-hydroxyimino)acetamide
• Synonyms: N-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-hydroxyimino-acetamide

Database IDs

• MDL Number: MFCD04610464
• PubChem SID: 164287812
• PubChem CID: 9614512

CALCULATED PROPERTIES

• Acid pKa: 5.4143524
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.47948745
• LogD (pH = 7.4): -1.0186857
• Log P: 0.82323915
• Molar Refractivity: 56.5564 cm^3
• Polarizability: 21.027807 Å^3
• Polar Surface Area: 80.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 132°C
• Hydrophobicity(logP): 0.519

Product Information

• Purity: 95%