[2-[1-(4-ethylphenyl)ethylamino]-2-oxidanylidene-ethyl] 6-nitro-1,3-benzodioxole-5-carboxylate

Systemtic Name: [2-[1-(4-ethylphenyl)ethylamino]-2-oxidanylidene-ethyl] 6-nitro-1,3-benzodioxole-5-carboxylate Openeye Name: [2-[1-(4-ethylphenyl)ethylamino]-2-oxo-ethyl] 6-nitro-1,3-benzodioxole-5-carboxylate CAS Name: 6-nitro-1,3-benzodioxole-5-carboxylic acid [2-[1-(4-ethylphenyl)ethylamino]-2-oxoethyl] ester IUPAC Name: [2-[1-(4-ethylphenyl)ethylamino]-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate Traditional Name: 6-nitro-piperonylic acid [2-[1-(4-ethylphenyl)ethylamino]-2-keto-ethyl] ester Formula: C20H20N2O7 MolecularWeight: 400.382

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC=C(C=C1)C(C)NC(=O)COC(=O)C2=CC3=C(C=C2[N+](=O)[O-])OCO3

Isomeric SMILES

CCC1=CC=C(C=C1)C(C)NC(=O)COC(=O)C2=CC3=C(C=C2[N+](=O)[O-])OCO3

InChI

InChI=1S/C20H20N2O7/c1-3-13-4-6-14(7-5-13)12(2)21-19(23)10-27-20(24)15-8-17-18(29-11-28-17)9-16(15)22(25)26/h4-9,12H,3,10-11H2,1-2H3,(H,21,23)