1-[2-(2,4-dinitrophenoxy)ethoxy]-2,4-dinitrobenzene

• ChemBase ID: 79866
• Molecular Formular: C14H10N4O10
• Molecular Mass: 394.25
• Monoisotopic Mass: 394.03969254
• SMILES: [N+](=O)(c1cc(ccc1OCCOc1c(cc(cc1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1OCCOc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C14H10N4O10/c19-15(20)9-1-3-13(11(7-9)17(23)24)27-5-6-28-14-4-2-10(16(21)22)8-12(14)18(25)26/h1-4,7-8H,5-6H2
• InChIKey: SNWSOTPFPQPUQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2,4-dinitrophenoxy)ethoxy]-2,4-dinitrobenzene
• IUPAC Traditional name: 1-[2-(2,4-dinitrophenoxy)ethoxy]-2,4-dinitrobenzene
• Synonyms: 1-[2-(2,4-dinitrophenoxy)ethoxy]-2,4-dinitrobenzene

Database IDs

• MDL Number: MFCD00218470
• PubChem SID: 162044629
• PubChem CID: 2775551

CALCULATED PROPERTIES

• Acid pKa: 19.643269
• H Acceptors: 10
• H Donor: 0
• LogD (pH = 5.5): 3.2195609
• LogD (pH = 7.4): 3.2195609
• Log P: 3.2195609
• Molar Refractivity: 92.3722 cm^3
• Polarizability: 32.909122 Å^3
• Polar Surface Area: 201.74 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true