(E)-1-(4-butan-2-yl-2,6-dinitro-phenyl)-3-(dioxidanyl)prop-2-en-1-one

Systemtic Name: (E)-1-(4-butan-2-yl-2,6-dinitro-phenyl)-3-(dioxidanyl)prop-2-en-1-one Openeye Name: (E)-1-(2,6-dinitro-4-sec-butyl-phenyl)-3-hydroperoxy-prop-2-en-1-one CAS Name: (E)-1-(4-butan-2-yl-2,6-dinitrophenyl)-3-hydroperoxy-2-propen-1-one IUPAC Name: (E)-1-(4-butan-2-yl-2,6-dinitrophenyl)-3-hydroperoxyprop-2-en-1-one Traditional Name: (E)-1-(2,6-dinitro-4-sec-butyl-phenyl)-3-hydroperoxy-prop-2-en-1-one Formula: C13H14N2O7 MolecularWeight: 310.25946

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C1=CC(=C(C(=C1)[N+](=O)[O-])C(=O)C=COO)[N+](=O)[O-]

Isomeric SMILES

CCC(C)C1=CC(=C(C(=C1)[N+](=O)[O-])C(=O)/C=C/OO)[N+](=O)[O-]

InChI

InChI=1S/C13H14N2O7/c1-3-8(2)9-6-10(14(17)18)13(11(7-9)15(19)20)12(16)4-5-22-21/h4-8,21H,3H2,1-2H3/b5-4+