[1-(4-tert-butylphenyl)-1-oxidanylidene-propan-2-yl] 6-nitro-1,3-benzodioxole-5-carboxylate

Systemtic Name: [1-(4-tert-butylphenyl)-1-oxidanylidene-propan-2-yl] 6-nitro-1,3-benzodioxole-5-carboxylate Openeye Name: [2-(4-tert-butylphenyl)-1-methyl-2-oxo-ethyl] 6-nitro-1,3-benzodioxole-5-carboxylate CAS Name: 6-nitro-1,3-benzodioxole-5-carboxylic acid [1-(4-tert-butylphenyl)-1-oxopropan-2-yl] ester IUPAC Name: [1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 6-nitro-1,3-benzodioxole-5-carboxylate Traditional Name: 6-nitro-piperonylic acid [2-(4-tert-butylphenyl)-2-keto-1-methyl-ethyl] ester Formula: C21H21NO7 MolecularWeight: 399.39394

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)C1=CC=C(C=C1)C(C)(C)C)OC(=O)C2=CC3=C(C=C2[N+](=O)[O-])OCO3

Isomeric SMILES

CC(C(=O)C1=CC=C(C=C1)C(C)(C)C)OC(=O)C2=CC3=C(C=C2[N+](=O)[O-])OCO3

InChI

InChI=1S/C21H21NO7/c1-12(19(23)13-5-7-14(8-6-13)21(2,3)4)29-20(24)15-9-17-18(28-11-27-17)10-16(15)22(25)26/h5-10,12H,11H2,1-4H3