(Z)-carbamoylmethenecarbonimidoyl cyanide

• ChemBase ID: 71634
• Molecular Formular: C3H3N3O2
• Molecular Mass: 113.07482
• Monoisotopic Mass: 113.02252635
• SMILES: C(=N\O)(\C(=O)N)/C#N
• Canonical SMILES: NC(=O)/C(=N\O)/C#N
• InChI: InChI=1S/C3H3N3O2/c4-1-2(6-8)3(5)7/h8H,(H2,5,7)/b6-2-
• InChIKey: CAFXGFHPOQBGJP-KXFIGUGUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-carbamoylmethenecarbonimidoyl cyanide
• IUPAC Traditional name: (Z)-carbamoylmethenecarbonimidoyl cyanide
• Synonyms: (2Z)-2-Cyano-2-(hydroxyimino)acetamide

Database IDs

• PubChem SID: 162103918
• PubChem CID: 6399032

CALCULATED PROPERTIES

• Acid pKa: 3.258419
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5541203
• LogD (pH = 7.4): -2.9145725
• Log P: -0.5473792
• Molar Refractivity: 24.4078 cm^3
• Polarizability: 8.9470415 Å^3
• Polar Surface Area: 99.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT