4-(2-chloro-2-nitroethenyl)-N,N-diethylaniline

• ChemBase ID: 84179
• Molecular Formular: C12H15ClN2O2
• Molecular Mass: 254.7127
• Monoisotopic Mass: 254.08220541
• SMILES: [N+](=O)(/C(=C/c1ccc(cc1)N(CC)CC)/Cl)[O-]
• Canonical SMILES: CCN(c1ccc(cc1)/C=C(/[N+](=O)[O-])\Cl)CC
• InChI: InChI=1S/C12H15ClN2O2/c1-3-14(4-2)11-7-5-10(6-8-11)9-12(13)15(16)17/h5-9H,3-4H2,1-2H3
• InChIKey: NJQBRVVFXXFWEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-chloro-2-nitroethenyl)-N,N-diethylaniline
• IUPAC Traditional name: 4-(2-chloro-2-nitroethenyl)-N,N-diethylaniline
• Synonyms: N1,N1-diethyl-4-(2-chloro-2-nitrovinyl)aniline

Database IDs

• MDL Number: MFCD00096443
• PubChem SID: 162071295
• PubChem CID: 5903388

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6033156
• LogD (pH = 7.4): 3.7580419
• Log P: 3.760419
• Molar Refractivity: 70.2094 cm^3
• Polarizability: 26.11194 Å^3
• Polar Surface Area: 49.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true