5-[(1E)-1-(hydroxyimino)ethyl]-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 256764
• Molecular Formular: C9H9N3O2
• Molecular Mass: 191.18666
• Monoisotopic Mass: 191.06947654
• SMILES: c1(=O)[nH]c2c([nH]1)ccc(c2)/C(=N/O)/C
• Canonical SMILES: O/N=C(/c1ccc2c(c1)[nH]c(=O)[nH]2)\C
• InChI: InChI=1S/C9H9N3O2/c1-5(12-14)6-2-3-7-8(4-6)11-9(13)10-7/h2-4,14H,1H3,(H2,10,11,13)/b12-5+
• InChIKey: DVHWMURJSSFXRW-LFYBBSHMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1E)-1-(hydroxyimino)ethyl]-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 5-[(1E)-1-(hydroxyimino)ethyl]-1,3-dihydro-1,3-benzodiazol-2-one
• Synonyms: 5-[(1E)-N-hydroxyethanimidoyl]-1,3-dihydro-2H-benzimidazol-2-one

Database IDs

• MDL Number: MFCD11099471
• PubChem SID: 164312674
• PubChem CID: 42929695

CALCULATED PROPERTIES

• Acid pKa: 8.239729
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.71160716
• LogD (pH = 7.4): 0.65413195
• Log P: 0.71253663
• Molar Refractivity: 54.2193 cm^3
• Polarizability: 18.88471 Å^3
• Polar Surface Area: 73.72 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.43

Product Information

• Purity: 95%