bromanylbenzene; (E)-2-methyl-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enal

Systemtic Name: bromanylbenzene; (E)-2-methyl-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enal Openeye Name: bromobenzene; (E)-2-methyl-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enal CAS Name: bromobenzene; (E)-2-methyl-3-(6-nitro-1,3-benzodioxol-5-yl)-2-propenal IUPAC Name: bromobenzene; (E)-2-methyl-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enal Traditional Name: bromobenzene; (E)-2-methyl-3-(6-nitro-1,3-benzodioxol-5-yl)acrolein Formula: C17H14BrNO5 MolecularWeight: 392.20076

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Descriptors Computed from Structure

Canonical SMILES:

CC(=CC1=CC2=C(C=C1[N+](=O)[O-])OCO2)C=O.C1=CC=C(C=C1)Br

Isomeric SMILES

C/C(=C\C1=CC2=C(C=C1[N+](=O)[O-])OCO2)/C=O.C1=CC=C(C=C1)Br

InChI

InChI=1S/C11H9NO5.C6H5Br/c1-7(5-13)2-8-3-10-11(17-6-16-10)4-9(8)12(14)15;7-6-4-2-1-3-5-6/h2-5H,6H2,1H3;1-5H/b7-2+;