1,3,5-trimethoxy-2,4-dinitrobenzene

• ChemBase ID: 79313
• Molecular Formular: C9H10N2O7
• Molecular Mass: 258.1849
• Monoisotopic Mass: 258.04880067
• SMILES: [N+](=O)(c1c(cc(c(c1OC)[N+](=O)[O-])OC)OC)[O-]
• Canonical SMILES: COc1c([N+](=O)[O-])c(OC)cc(c1[N+](=O)[O-])OC
• InChI: InChI=1S/C9H10N2O7/c1-16-5-4-6(17-2)8(11(14)15)9(18-3)7(5)10(12)13/h4H,1-3H3
• InChIKey: JVAQWTFPCVVELG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5-trimethoxy-2,4-dinitrobenzene
• IUPAC Traditional name: 1,3,5-trimethoxy-2,4-dinitrobenzene
• Synonyms: 1,3,5-trimethoxy-2,4-dinitrobenzene

Database IDs

• CAS Number: 18523-15-4
• MDL Number: MFCD00085043
• PubChem SID: 162044076
• PubChem CID: 2774959

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.3802004
• LogD (pH = 7.4): 1.3802004
• Log P: 1.3802004
• Molar Refractivity: 60.097 cm^3
• Polarizability: 21.93738 Å^3
• Polar Surface Area: 119.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true