2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-5-nitro-isoindole-1,3-dione

Systemtic Name: 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-5-nitro-isoindole-1,3-dione Openeye Name: 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-5-nitro-isoindoline-1,3-dione CAS Name: 2-[[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]methyl]-5-nitroisoindole-1,3-dione IUPAC Name: 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-5-nitroisoindole-1,3-dione Traditional Name: 5-nitro-2-[(4-piperonylpiperazino)methyl]isoindoline-1,3-quinone Formula: C21H20N4O6 MolecularWeight: 424.4067

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1CC2=CC3=C(C=C2)OCO3)CN4C(=O)C5=C(C4=O)C=C(C=C5)[N+](=O)[O-]

Isomeric SMILES

C1CN(CCN1CC2=CC3=C(C=C2)OCO3)CN4C(=O)C5=C(C4=O)C=C(C=C5)[N+](=O)[O-]

InChI

InChI=1S/C21H20N4O6/c26-20-16-3-2-15(25(28)29)10-17(16)21(27)24(20)12-23-7-5-22(6-8-23)11-14-1-4-18-19(9-14)31-13-30-18/h1-4,9-10H,5-8,11-13H2