[2-(1,3-benzodioxol-5-ylamino)-2-oxidanylidene-ethyl] 4-morpholin-4-yl-3-nitro-benzoate

Systemtic Name: [2-(1,3-benzodioxol-5-ylamino)-2-oxidanylidene-ethyl] 4-morpholin-4-yl-3-nitro-benzoate Openeye Name: [2-(1,3-benzodioxol-5-ylamino)-2-oxo-ethyl] 4-morpholino-3-nitro-benzoate CAS Name: 4-(4-morpholinyl)-3-nitrobenzoic acid [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] ester IUPAC Name: [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate Traditional Name: 4-morpholino-3-nitro-benzoic acid [2-(1,3-benzodioxol-5-ylamino)-2-keto-ethyl] ester Formula: C20H19N3O8 MolecularWeight: 429.38016

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Descriptors Computed from Structure

Canonical SMILES:

C1COCCN1C2=C(C=C(C=C2)C(=O)OCC(=O)NC3=CC4=C(C=C3)OCO4)[N+](=O)[O-]

Isomeric SMILES

C1COCCN1C2=C(C=C(C=C2)C(=O)OCC(=O)NC3=CC4=C(C=C3)OCO4)[N+](=O)[O-]

InChI

InChI=1S/C20H19N3O8/c24-19(21-14-2-4-17-18(10-14)31-12-30-17)11-29-20(25)13-1-3-15(16(9-13)23(26)27)22-5-7-28-8-6-22/h1-4,9-10H,5-8,11-12H2,(H,21,24)