(2E)-2-cyano-3-(dimethylamino)but-2-enamide

• ChemBase ID: 40005
• Molecular Formular: C7H11N3O
• Molecular Mass: 153.18174
• Monoisotopic Mass: 153.09021199
• SMILES: C(=C(\N(C)C)/C)(/C(=O)N)\C#N
• Canonical SMILES: N#C/C(=C(\N(C)C)/C)/C(=O)N
• InChI: InChI=1S/C7H11N3O/c1-5(10(2)3)6(4-8)7(9)11/h1-3H3,(H2,9,11)/b6-5+
• InChIKey: CPNKUDCDGKOECR-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-2-cyano-3-(dimethylamino)but-2-enamide
• IUPAC Traditional name: (2E)-2-cyano-3-(dimethylamino)but-2-enamide
• Synonyms: 2-Cyano-3-(dimethylamino)-2-butenamide

Database IDs

• CAS Number: 62321-92-0
• MDL Number: MFCD00663777
• PubChem SID: 162044768
• PubChem CID: 2767231

CALCULATED PROPERTIES

• Acid pKa: 10.14548
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8032513
• LogD (pH = 7.4): -0.80108666
• Log P: -0.8017624
• Molar Refractivity: 43.6908 cm^3
• Polarizability: 15.594849 Å^3
• Polar Surface Area: 70.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196 °C; 194-196°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%; 97+%