(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-butyl-1,3-bis(oxidanylidene)isoindole-5-carboxylate

Systemtic Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-butyl-1,3-bis(oxidanylidene)isoindole-5-carboxylate Openeye Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-butyl-1,3-dioxo-isoindoline-5-carboxylate CAS Name: 2-butyl-1,3-dioxo-5-isoindolecarboxylic acid (6-nitro-4H-1,3-benzodioxin-8-yl)methyl ester IUPAC Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate Traditional Name: 2-butyl-1,3-diketo-isoindoline-5-carboxylic acid (6-nitro-4H-1,3-benzodioxin-8-yl)methyl ester Formula: C22H20N2O8 MolecularWeight: 440.4028

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C(=O)C2=C(C1=O)C=C(C=C2)C(=O)OCC3=C4C(=CC(=C3)[N+](=O)[O-])COCO4

Isomeric SMILES

CCCCN1C(=O)C2=C(C1=O)C=C(C=C2)C(=O)OCC3=C4C(=CC(=C3)[N+](=O)[O-])COCO4

InChI

InChI=1S/C22H20N2O8/c1-2-3-6-23-20(25)17-5-4-13(9-18(17)21(23)26)22(27)31-11-15-8-16(24(28)29)7-14-10-30-12-32-19(14)15/h4-5,7-9H,2-3,6,10-12H2,1H3