ethyl 2-cyano-3-[(2-fluoro-5-nitrophenyl)amino]prop-2-enoate

• ChemBase ID: 96204
• Molecular Formular: C12H10FN3O4
• Molecular Mass: 279.2239032
• Monoisotopic Mass: 279.06553404
• SMILES: [N+](=O)(c1cc(c(cc1)F)N/C=C(/C(=O)OCC)\C#N)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(N/C=C(/C(=O)OCC)\C#N)c(cc1)F
• InChI: InChI=1S/C12H10FN3O4/c1-2-20-12(17)8(6-14)7-15-11-5-9(16(18)19)3-4-10(11)13/h3-5,7,15H,2H2,1H3
• InChIKey: XLNLNUUTCPUNBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-cyano-3-[(2-fluoro-5-nitrophenyl)amino]prop-2-enoate
• IUPAC Traditional name: ethyl 2-cyano-3-[(2-fluoro-5-nitrophenyl)amino]prop-2-enoate
• Synonyms: ethyl (E)-2-cyano-3-(2-fluoro-5-nitroanilino)prop-2-enoate

Database IDs

• MDL Number: MFCD02180653
• PubChem SID: 162082853
• PubChem CID: 2781130

CALCULATED PROPERTIES

• Acid pKa: 10.936571
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0074153
• LogD (pH = 7.4): 2.0072968
• Log P: 2.0074167
• Molar Refractivity: 69.372 cm^3
• Polarizability: 24.626328 Å^3
• Polar Surface Area: 107.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true