[2-[(2-methyl-4-pyrrolidin-1-yl-phenyl)amino]-2-oxidanylidene-ethyl] 6-nitro-1,3-benzodioxole-5-carboxylate

Systemtic Name: [2-[(2-methyl-4-pyrrolidin-1-yl-phenyl)amino]-2-oxidanylidene-ethyl] 6-nitro-1,3-benzodioxole-5-carboxylate Openeye Name: [2-(2-methyl-4-pyrrolidin-1-yl-anilino)-2-oxo-ethyl] 6-nitro-1,3-benzodioxole-5-carboxylate CAS Name: 6-nitro-1,3-benzodioxole-5-carboxylic acid [2-[2-methyl-4-(1-pyrrolidinyl)anilino]-2-oxoethyl] ester IUPAC Name: [2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate Traditional Name: 6-nitro-piperonylic acid [2-keto-2-(2-methyl-4-pyrrolidino-anilino)ethyl] ester Formula: C21H21N3O7 MolecularWeight: 427.40734

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)N2CCCC2)NC(=O)COC(=O)C3=CC4=C(C=C3[N+](=O)[O-])OCO4

Isomeric SMILES

CC1=C(C=CC(=C1)N2CCCC2)NC(=O)COC(=O)C3=CC4=C(C=C3[N+](=O)[O-])OCO4

InChI

InChI=1S/C21H21N3O7/c1-13-8-14(23-6-2-3-7-23)4-5-16(13)22-20(25)11-29-21(26)15-9-18-19(31-12-30-18)10-17(15)24(27)28/h4-5,8-10H,2-3,6-7,11-12H2,1H3,(H,22,25)