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

Systemtic Name: [2-(2,5-dimethylthiophen-3-yl)-2-oxidanylidene-ethyl] 6-nitro-1,3-benzodioxole-5-carboxylate Openeye Name: [2-(2,5-dimethyl-3-thienyl)-2-oxo-ethyl] 6-nitro-1,3-benzodioxole-5-carboxylate CAS Name: 6-nitro-1,3-benzodioxole-5-carboxylic acid [2-(2,5-dimethyl-3-thiophenyl)-2-oxoethyl] ester IUPAC Name: [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate Traditional Name: 6-nitro-piperonylic acid [2-(2,5-dimethyl-3-thienyl)-2-keto-ethyl] ester Formula: C16H13NO7S MolecularWeight: 363.34192

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(S1)C)C(=O)COC(=O)C2=CC3=C(C=C2[N+](=O)[O-])OCO3

Isomeric SMILES

CC1=CC(=C(S1)C)C(=O)COC(=O)C2=CC3=C(C=C2[N+](=O)[O-])OCO3

InChI

InChI=1S/C16H13NO7S/c1-8-3-10(9(2)25-8)13(18)6-22-16(19)11-4-14-15(24-7-23-14)5-12(11)17(20)21/h3-5H,6-7H2,1-2H3