6-[(1E)-1-(hydroxyimino)ethyl]-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase ID: 255734
• Molecular Formular: C10H10N2O3
• Molecular Mass: 206.198
• Monoisotopic Mass: 206.06914219
• SMILES: N1c2cc(/C(=N/O)/C)ccc2OCC1=O
• Canonical SMILES: O/N=C(/c1ccc2c(c1)NC(=O)CO2)\C
• InChI: InChI=1S/C10H10N2O3/c1-6(12-14)7-2-3-9-8(4-7)11-10(13)5-15-9/h2-4,14H,5H2,1H3,(H,11,13)/b12-6+
• InChIKey: JPFVCHWGLZNTHF-WUXMJOGZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(1E)-1-(hydroxyimino)ethyl]-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 6-[(1E)-1-(hydroxyimino)ethyl]-2,4-dihydro-1,4-benzoxazin-3-one
• Synonyms: 6-[N-hydroxyethanimidoyl]-2H-1,4-benzoxazin-3(4H)-one

Database IDs

• MDL Number: MFCD09971672
• PubChem SID: 164311644
• PubChem CID: 45286055

CALCULATED PROPERTIES

• Acid pKa: 8.434666
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.3210974
• LogD (pH = 7.4): 0.28355423
• Log P: 0.32174125
• Molar Refractivity: 55.0496 cm^3
• Polarizability: 20.28864 Å^3
• Polar Surface Area: 70.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.092

Product Information

• Purity: 95%