methyl 2-[(2E)-2-(N-hydroxyimino)acetamido]benzoate

• ChemBase ID: 251121
• Molecular Formular: C10H10N2O4
• Molecular Mass: 222.1974
• Monoisotopic Mass: 222.06405681
• SMILES: c1(c(NC(=O)/C=N/O)cccc1)C(=O)OC
• Canonical SMILES: O/N=C/C(=O)Nc1ccccc1C(=O)OC
• InChI: InChI=1S/C10H10N2O4/c1-16-10(14)7-4-2-3-5-8(7)12-9(13)6-11-15/h2-6,15H,1H3,(H,12,13)/b11-6+
• InChIKey: QAVYRCRPJGELDP-IZZDOVSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(2E)-2-(N-hydroxyimino)acetamido]benzoate
• IUPAC Traditional name: methyl 2-[(2E)-2-(N-hydroxyimino)acetamido]benzoate
• Synonyms: methyl 2-{[(2E)-2-(hydroxyimino)ethanoyl]amino}benzoate

Database IDs

• CAS Number: 63016-87-5
• MDL Number: MFCD01566540
• PubChem SID: 164307031
• PubChem CID: 6904179

CALCULATED PROPERTIES

• Acid pKa: 5.56973
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6975664
• LogD (pH = 7.4): 0.23562457
• Log P: 1.9635836
• Molar Refractivity: 57.6243 cm^3
• Polarizability: 21.134228 Å^3
• Polar Surface Area: 87.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.564

Product Information

• Purity: 95%