ethyl (2E)-2-cyano-3-(4-nitrophenyl)prop-2-enoate

• ChemBase ID: 42615
• Molecular Formular: C12H10N2O4
• Molecular Mass: 246.2188
• Monoisotopic Mass: 246.06405681
• SMILES: c1c(ccc(c1)/C=C(/C(=O)OCC)\C#N)[N+](=O)[O-]
• Canonical SMILES: CCOC(=O)/C(=C/c1ccc(cc1)[N+](=O)[O-])/C#N
• InChI: InChI=1S/C12H10N2O4/c1-2-18-12(15)10(8-13)7-9-3-5-11(6-4-9)14(16)17/h3-7H,2H2,1H3/b10-7+
• InChIKey: YVACJZRCOWZWPY-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2E)-2-cyano-3-(4-nitrophenyl)prop-2-enoate
• IUPAC Traditional name: ethyl (2E)-2-cyano-3-(4-nitrophenyl)prop-2-enoate
• Synonyms: Ethyl 2-cyano-3-(4-nitrophenyl)acrylate

Database IDs

• CAS Number: 2017-89-2
• MDL Number: MFCD00024795
• PubChem SID: 162047378
• PubChem CID: 668188

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6239643
• LogD (pH = 7.4): 2.6239643
• Log P: 2.6239643
• Molar Refractivity: 64.9559 cm^3
• Polarizability: 23.739061 Å^3
• Polar Surface Area: 95.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%