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

Systemtic Name: [1-(1-adamantyl)-1-oxidanylidene-propan-2-yl] 6-nitro-1,3-benzodioxole-5-carboxylate Openeye Name: [2-(1-adamantyl)-1-methyl-2-oxo-ethyl] 6-nitro-1,3-benzodioxole-5-carboxylate CAS Name: 6-nitro-1,3-benzodioxole-5-carboxylic acid [1-(1-adamantyl)-1-oxopropan-2-yl] ester IUPAC Name: [1-(1-adamantyl)-1-oxopropan-2-yl] 6-nitro-1,3-benzodioxole-5-carboxylate Traditional Name: 6-nitro-piperonylic acid [2-(1-adamantyl)-2-keto-1-methyl-ethyl] ester Formula: C21H23NO7 MolecularWeight: 401.40982

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)C12CC3CC(C1)CC(C3)C2)OC(=O)C4=CC5=C(C=C4[N+](=O)[O-])OCO5

Isomeric SMILES

CC(C(=O)C12CC3CC(C1)CC(C3)C2)OC(=O)C4=CC5=C(C=C4[N+](=O)[O-])OCO5

InChI

InChI=1S/C21H23NO7/c1-11(19(23)21-7-12-2-13(8-21)4-14(3-12)9-21)29-20(24)15-5-17-18(28-10-27-17)6-16(15)22(25)26/h5-6,11-14H,2-4,7-10H2,1H3