ethyl N-[(2E)-2-cyano-2-(ethoxymethylidene)acetyl]carbamate

• ChemBase ID: 39965
• Molecular Formular: C9H12N2O4
• Molecular Mass: 212.20258
• Monoisotopic Mass: 212.07970687
• SMILES: C(=C\OCC)(/C(=O)NC(=O)OCC)\C#N
• Canonical SMILES: CCO/C=C(/C(=O)NC(=O)OCC)\C#N
• InChI: InChI=1S/C9H12N2O4/c1-3-14-6-7(5-10)8(12)11-9(13)15-4-2/h6H,3-4H2,1-2H3,(H,11,12,13)/b7-6+
• InChIKey: JNZGHWBZWCEXEJ-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl N-[(2E)-2-cyano-2-(ethoxymethylidene)acetyl]carbamate; ethyl N-[2-cyano-2-(ethoxymethylidene)acetyl]carbamate
• IUPAC Traditional name: ethyl N-[(2E)-2-cyano-2-(ethoxymethylidene)acetyl]carbamate; ethyl N-[2-cyano-2-(ethoxymethylidene)acetyl]carbamate
• Synonyms: Ethyl N-(2-cyano-3-ethoxyacryloyl)carbamate

Database IDs

• CAS Number: 1187-34-4
• MDL Number: MFCD00114882
• PubChem SID: 161003272
• PubChem CID: 2779159

CALCULATED PROPERTIES

• Acid pKa: 4.561779
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.56284845
• LogD (pH = 7.4): -1.5097531
• Log P: 0.38179356
• Molar Refractivity: 51.5828 cm^3
• Polarizability: 19.709787 Å^3
• Polar Surface Area: 88.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Store under N2 at -18°C
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%