ethyl 2-cyano-3-(dimethylamino)prop-2-enoate

• ChemBase ID: 81269
• Molecular Formular: C8H12N2O2
• Molecular Mass: 168.19308
• Monoisotopic Mass: 168.08987763
• SMILES: N#C/C(=C\N(C)C)/C(=O)OCC
• Canonical SMILES: CCOC(=O)/C(=C/N(C)C)/C#N
• InChI: InChI=1S/C8H12N2O2/c1-4-12-8(11)7(5-9)6-10(2)3/h6H,4H2,1-3H3
• InChIKey: RZEPXNTYHXGQOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-cyano-3-(dimethylamino)prop-2-enoate
• IUPAC Traditional name: ethyl 2-cyano-3-(dimethylamino)prop-2-enoate
• Synonyms: ethyl 2-cyano-3-(dimethylamino)acrylate

Database IDs

• CAS Number: 16849-87-9
• MDL Number: MFCD00026844
• PubChem SID: 162068388
• PubChem CID: 2777141

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6682267
• LogD (pH = 7.4): 0.668868
• Log P: 0.66887623
• Molar Refractivity: 45.5672 cm^3
• Polarizability: 17.000683 Å^3
• Polar Surface Area: 53.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true