(Z)-(ethyl cyano(hydroxyimino)formate)

• ChemBase ID: 815857
• Molecular Formular: C5H6N2O3
• Molecular Mass: 142.11274
• Monoisotopic Mass: 142.03784206
• SMILES: O(C(=O)/C(=N\O)/C#N)CC
• Canonical SMILES: CCOC(=O)/C(=N\O)/C#N
• InChI: InChI=1S/C5H6N2O3/c1-2-10-5(8)4(3-6)7-9/h9H,2H2,1H3/b7-4-
• InChIKey: LCFXLZAXGXOXAP-DAXSKMNVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-(ethyl cyano(hydroxyimino)formate)
• IUPAC Traditional name: (Z)-(ethyl cyano(hydroxyimino)formate)
• Synonyms: (Z)-ETHYL 2-CYANO-2-(HYDROXYIMINO)ACETATE

Database IDs

• CAS Number: 3849-21-6

CALCULATED PROPERTIES

• Acid pKa: 1.1256621
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3764875
• LogD (pH = 7.4): -1.3807454
• Log P: 0.99559873
• Molar Refractivity: 32.1033 cm^3
• Polarizability: 12.145951 Å^3
• Polar Surface Area: 82.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%