1,5-dimethoxy-2-nitro-3-[(E)-2-nitroethenyl]benzene

• ChemBase ID: 58467
• Molecular Formular: C10H10N2O6
• Molecular Mass: 254.1962
• Monoisotopic Mass: 254.05388605
• SMILES: c1(cc(c(c(c1)/C=C/[N+](=O)[O-])[N+](=O)[O-])OC)OC
• Canonical SMILES: COc1cc(/C=C/[N+](=O)[O-])c(c(c1)OC)[N+](=O)[O-]
• InChI: InChI=1S/C10H10N2O6/c1-17-8-5-7(3-4-11(13)14)10(12(15)16)9(6-8)18-2/h3-6H,1-2H3/b4-3+
• InChIKey: LDVTWFLAQMFUKQ-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dimethoxy-2-nitro-3-[(E)-2-nitroethenyl]benzene
• IUPAC Traditional name: 1,5-dimethoxy-2-nitro-3-[(E)-2-nitroethenyl]benzene
• Synonyms: 1,5-Dimethoxy-2-nitro-3-[(E)-2-nitrovinyl]benzene

Database IDs

• MDL Number: MFCD09743481
• PubChem SID: 162063230
• PubChem CID: 13157092

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.7519897
• LogD (pH = 7.4): 1.7519897
• Log P: 1.7519897
• Molar Refractivity: 62.2994 cm^3
• Polarizability: 22.83228 Å^3
• Polar Surface Area: 110.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false