4-chloro-1-nitro-2-(2-nitroethenyl)benzene

• ChemBase ID: 107730
• Molecular Formular: C8H5ClN2O4
• Molecular Mass: 228.5893
• Monoisotopic Mass: 227.99378433
• SMILES: [O-][N+](=O)/C=C/c1cc(Cl)ccc1[N+](=O)[O-]
• Canonical SMILES: Clc1ccc(c(c1)/C=C/[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C8H5ClN2O4/c9-7-1-2-8(11(14)15)6(5-7)3-4-10(12)13/h1-5H
• InChIKey: QPOWCZYBXJVQFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1-nitro-2-(2-nitroethenyl)benzene
• IUPAC Traditional name: 4-chloro-1-nitro-2-(2-nitroethenyl)benzene
• Synonyms: 5-CHLORO-2,OMEGA-DINITROSTYRENE

Database IDs

• PubChem SID: 162106137
• PubChem CID: 6447315

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.671377
• LogD (pH = 7.4): 2.671377
• Log P: 2.671377
• Molar Refractivity: 54.1778 cm^3
• Polarizability: 19.677248 Å^3
• Polar Surface Area: 91.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05204771

MP Biomedicals Rare Chemical collection