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

• ChemBase ID: 77597
• Molecular Formular: C12H10N2O4
• Molecular Mass: 246.2188
• Monoisotopic Mass: 246.06405681
• SMILES: O(CC)C(=O)/C(=C\c1ccc(cc1)[N+](=O)[O-])/C#N
• 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
• InChIKey: YVACJZRCOWZWPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00024795
• PubChem SID: 162042469
• PubChem CID: 5709923

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