methyl (2E)-2-cyano-3-(dimethylamino)prop-2-enoate

• ChemBase ID: 42565
• Molecular Formular: C7H10N2O2
• Molecular Mass: 154.1665
• Monoisotopic Mass: 154.07422757
• SMILES: C(=C\N(C)C)(/C(=O)OC)\C#N
• Canonical SMILES: N#C/C(=C\N(C)C)/C(=O)OC
• InChI: InChI=1S/C7H10N2O2/c1-9(2)5-6(4-8)7(10)11-3/h5H,1-3H3/b6-5+
• InChIKey: HWBIEDPFULRCDP-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1187-27-5
• MDL Number: MFCD00172163; MFCD00086506
• PubChem SID: 162047328
• PubChem CID: 2732123

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.31141663
• LogD (pH = 7.4): 0.31206003
• Log P: 0.31206825
• Molar Refractivity: 40.8186 cm^3
• Polarizability: 15.172122 Å^3
• Polar Surface Area: 53.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 107 °C; 105-107°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%