4-(2-chloro-2-nitroethenyl)-1,2-dimethoxybenzene

• ChemBase ID: 84176
• Molecular Formular: C10H10ClNO4
• Molecular Mass: 243.6437
• Monoisotopic Mass: 243.02983549
• SMILES: [N+](=O)(/C(=C/c1cc(c(cc1)OC)OC)/Cl)[O-]
• Canonical SMILES: COc1cc(ccc1OC)/C=C(/[N+](=O)[O-])\Cl
• InChI: InChI=1S/C10H10ClNO4/c1-15-8-4-3-7(5-9(8)16-2)6-10(11)12(13)14/h3-6H,1-2H3
• InChIKey: SACXDDNLWKKUEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-chloro-2-nitroethenyl)-1,2-dimethoxybenzene
• IUPAC Traditional name: 4-(2-chloro-2-nitroethenyl)-1,2-dimethoxybenzene
• Synonyms: 4-(2-chloro-2-nitrovinyl)-1,2-dimethoxybenzene

Database IDs

• MDL Number: MFCD00096448
• PubChem SID: 162071292
• PubChem CID: 5709481

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6234167
• LogD (pH = 7.4): 2.6234167
• Log P: 2.6234167
• Molar Refractivity: 59.21 cm^3
• Polarizability: 22.732407 Å^3
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true