6-[(1E)-(hydroxyimino)methyl]-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase ID: 254056
• Molecular Formular: C7H5N3O2
• Molecular Mass: 163.1335
• Monoisotopic Mass: 163.03817642
• SMILES: c1(c(=O)[nH]c(cc1)/C=N/O)C#N
• Canonical SMILES: O/N=C/c1ccc(c(=O)[nH]1)C#N
• InChI: InChI=1S/C7H5N3O2/c8-3-5-1-2-6(4-9-12)10-7(5)11/h1-2,4,12H,(H,10,11)/b9-4+
• InChIKey: SFVUUPUJNRMWJC-RUDMXATFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(1E)-(hydroxyimino)methyl]-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC Traditional name: 6-[(1E)-(hydroxyimino)methyl]-2-oxo-1H-pyridine-3-carbonitrile
• Synonyms: 6-[(hydroxyimino)methyl]-2-oxo-1,2-dihydropyridine-3-carbonitrile

Database IDs

• CAS Number: 81450-61-5
• MDL Number: MFCD01936341
• PubChem SID: 164309966
• PubChem CID: 12926937

CALCULATED PROPERTIES

• Acid pKa: 6.772813
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7128057
• LogD (pH = 7.4): -1.2408091
• Log P: -0.69278944
• Molar Refractivity: 43.3005 cm^3
• Polarizability: 14.969186 Å^3
• Polar Surface Area: 85.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.802

Product Information

• Purity: 95%