phenacyl 3-methyl-2-[4-nitro-1,3-bis(oxidanylidene)isoindol-2-yl]butanoate

Systemtic Name: phenacyl 3-methyl-2-[4-nitro-1,3-bis(oxidanylidene)isoindol-2-yl]butanoate Openeye Name: phenacyl 3-methyl-2-(4-nitro-1,3-dioxo-isoindolin-2-yl)butanoate CAS Name: 3-methyl-2-(4-nitro-1,3-dioxo-2-isoindolyl)butanoic acid phenacyl ester IUPAC Name: phenacyl 3-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)butanoate Traditional Name: 2-(1,3-diketo-4-nitro-isoindolin-2-yl)-3-methyl-butyric acid phenacyl ester Formula: C21H18N2O7 MolecularWeight: 410.37682

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C(=O)OCC(=O)C1=CC=CC=C1)N2C(=O)C3=C(C2=O)C(=CC=C3)[N+](=O)[O-]

Isomeric SMILES

CC(C)C(C(=O)OCC(=O)C1=CC=CC=C1)N2C(=O)C3=C(C2=O)C(=CC=C3)[N+](=O)[O-]

InChI

InChI=1S/C21H18N2O7/c1-12(2)18(21(27)30-11-16(24)13-7-4-3-5-8-13)22-19(25)14-9-6-10-15(23(28)29)17(14)20(22)26/h3-10,12,18H,11H2,1-2H3