(2E)-2-(N-hydroxyimino)-4-[methyl(nitroso)amino]-1-(pyridin-3-yl)butan-1-one

• ChemBase ID: 170208
• Molecular Formular: C10H12N4O3
• Molecular Mass: 236.22728
• Monoisotopic Mass: 236.09094026
• SMILES: c1ccncc1C(=O)/C(=N/O)/CCN(C)N=O
• Canonical SMILES: O=NN(CC/C(=N\O)/C(=O)c1cccnc1)C
• InChI: InChI=1S/C10H12N4O3/c1-14(13-17)6-4-9(12-16)10(15)8-3-2-5-11-7-8/h2-3,5,7,16H,4,6H2,1H3/b12-9+
• InChIKey: WUKFKMZZMBVCDX-FMIVXFBMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-2-(N-hydroxyimino)-4-[methyl(nitroso)amino]-1-(pyridin-3-yl)butan-1-one
• IUPAC Traditional name: (2E)-2-(N-hydroxyimino)-4-[methyl(nitroso)amino]-1-(pyridin-3-yl)butan-1-one
• Synonyms: 4-(Methylnitrosoamino)-1-(3-pyridinyl)-1,2-butanedione 2-Oxime; 2-Hydroxyimino-4-methylnitrosamino-1-(3-pyridyl)-1-butanone

Database IDs

• CAS Number: 67351-31-9
• PubChem SID: 164226118
• PubChem CID: 9614397

CALCULATED PROPERTIES

• Acid pKa: 5.863683
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.4170149
• LogD (pH = 7.4): -0.9130377
• Log P: 0.58887595
• Molar Refractivity: 61.6624 cm^3
• Polarizability: 22.665245 Å^3
• Polar Surface Area: 95.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow Crystalline Solid
• Melting Point: 130-132°C

Safety Information

• Storage Warning: Freeze