N-[2-cyano-2-(methoxymethylidene)ethyl]formamide

• ChemBase ID: 242590
• Molecular Formular: C6H8N2O2
• Molecular Mass: 140.13992
• Monoisotopic Mass: 140.05857751
• SMILES: C(=C\OC)(\C#N)/CNC=O
• Canonical SMILES: CO/C=C(\C#N)/CNC=O
• InChI: InChI=1S/C6H8N2O2/c1-10-4-6(2-7)3-8-5-9/h4-5H,3H2,1H3,(H,8,9)
• InChIKey: MALVKZOCFYZYBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-cyano-2-(methoxymethylidene)ethyl]formamide
• IUPAC Traditional name: N-[2-cyano-2-(methoxymethylidene)ethyl]formamide
• Synonyms: N-[2-cyano-2-(methoxymethylidene)ethyl]formamide

Database IDs

• MDL Number: MFCD19219701
• PubChem SID: 164298500
• PubChem CID: 55287693

CALCULATED PROPERTIES

• Acid pKa: 13.304974
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9419772
• LogD (pH = 7.4): -0.9419773
• Log P: -0.94197685
• Molar Refractivity: 35.7422 cm^3
• Polarizability: 13.347556 Å^3
• Polar Surface Area: 62.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.127

Product Information

• Purity: 95%