(E)-(methyl cyano(hydroxyimino)formate)

• ChemBase ID: 232471
• Molecular Formular: C4H4N2O3
• Molecular Mass: 128.08616
• Monoisotopic Mass: 128.022192
• SMILES: C(=N\O)(/C(=O)OC)\C#N
• Canonical SMILES: COC(=O)/C(=N/O)/C#N
• InChI: InChI=1S/C4H4N2O3/c1-9-4(7)3(2-5)6-8/h8H,1H3/b6-3+
• InChIKey: ZTUBRMAHOKWHCL-ZZXKWVIFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-(methyl cyano(hydroxyimino)formate)
• IUPAC Traditional name: (E)-(methyl cyano(hydroxyimino)formate)
• Synonyms: Cyano-hydroxyimino-acetic acid methyl ester

Database IDs

• MDL Number: MFCD00136214
• PubChem SID: 164288381
• PubChem CID: 6861450

CALCULATED PROPERTIES

• Acid pKa: 0.9297273
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7348572
• LogD (pH = 7.4): -1.7375733
• Log P: 0.6387908
• Molar Refractivity: 27.3547 cm^3
• Polarizability: 10.349856 Å^3
• Polar Surface Area: 82.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 124°C
• Hydrophobicity(logP): 0.98

Product Information

• Purity: 95%