2-(N-hydroxyimino)-1-(pyridin-3-yl)ethan-1-one

• ChemBase ID: 84248
• Molecular Formular: C7H6N2O2
• Molecular Mass: 150.13474
• Monoisotopic Mass: 150.04292744
• SMILES: N(=C\C(=O)c1cccnc1)/O
• Canonical SMILES: O/N=C/C(=O)c1cccnc1
• InChI: InChI=1S/C7H6N2O2/c10-7(5-9-11)6-2-1-3-8-4-6/h1-5,11H
• InChIKey: MAZUXGSAOIEIIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(N-hydroxyimino)-1-(pyridin-3-yl)ethan-1-one
• IUPAC Traditional name: 2-(N-hydroxyimino)-1-(pyridin-3-yl)ethanone
• Synonyms: 2-oxo-2-(3-pyridyl)acetaldehyde oxime

Database IDs

• CAS Number: 67475-16-5
• MDL Number: MFCD00052660
• PubChem SID: 162071364
• PubChem CID: 9569643

CALCULATED PROPERTIES

• Acid pKa: 6.058228
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.29087007
• LogD (pH = 7.4): -0.92133427
• Log P: 0.41237137
• Molar Refractivity: 38.9819 cm^3
• Polarizability: 14.617536 Å^3
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true