(4E)-2-(3-bromophenyl)-5-methyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]pyrazol-3-one

Systemtic Name: (4E)-2-(3-bromophenyl)-5-methyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]pyrazol-3-one Openeye Name: (4E)-2-(3-bromophenyl)-5-methyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methylene]pyrazol-3-one CAS Name: (4E)-2-(3-bromophenyl)-5-methyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-3-pyrazolone IUPAC Name: (4E)-2-(3-bromophenyl)-5-methyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]pyrazol-3-one Traditional Name: (4E)-2-(3-bromophenyl)-5-methyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methylene]-2-pyrazolin-3-one Formula: C18H12BrN3O5 MolecularWeight: 430.20898

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NN(C(=O)C1=CC2=CC3=C(C=C2[N+](=O)[O-])OCO3)C4=CC(=CC=C4)Br

Isomeric SMILES

CC\1=NN(C(=O)/C1=C/C2=CC3=C(C=C2[N+](=O)[O-])OCO3)C4=CC(=CC=C4)Br

InChI

InChI=1S/C18H12BrN3O5/c1-10-14(18(23)21(20-10)13-4-2-3-12(19)7-13)5-11-6-16-17(27-9-26-16)8-15(11)22(24)25/h2-8H,9H2,1H3/b14-5+