4-(2,3,4-trichloro-5,6-dinitrophenyl)morpholine

• ChemBase ID: 83063
• Molecular Formular: C10H8Cl3N3O5
• Molecular Mass: 356.54662
• Monoisotopic Mass: 354.95295341
• SMILES: [N+](=O)(c1c(c(c(c(c1N1CCOCC1)Cl)Cl)Cl)[N+](=O)[O-])[O-]
• Canonical SMILES: [O-][N+](=O)c1c(N2CCOCC2)c(Cl)c(c(c1[N+](=O)[O-])Cl)Cl
• InChI: InChI=1S/C10H8Cl3N3O5/c11-5-6(12)8(14-1-3-21-4-2-14)10(16(19)20)9(7(5)13)15(17)18/h1-4H2
• InChIKey: HOWTYDXCKXGSPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,3,4-trichloro-5,6-dinitrophenyl)morpholine
• IUPAC Traditional name: 4-(2,3,4-trichloro-5,6-dinitrophenyl)morpholine
• Synonyms: 4-(2,3,4-trichloro-5,6-dinitrophenyl)morpholine

Database IDs

• MDL Number: MFCD00114879
• PubChem SID: 162070182
• PubChem CID: 2779527

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.5548916
• LogD (pH = 7.4): 3.5548916
• Log P: 3.5548916
• Molar Refractivity: 78.6249 cm^3
• Polarizability: 28.768938 Å^3
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true