[2-[(4-iodanyl-2-methyl-phenyl)amino]-2-oxidanylidene-ethyl] 2-morpholin-4-yl-5-nitro-benzoate

Systemtic Name: [2-[(4-iodanyl-2-methyl-phenyl)amino]-2-oxidanylidene-ethyl] 2-morpholin-4-yl-5-nitro-benzoate Openeye Name: [2-(4-iodo-2-methyl-anilino)-2-oxo-ethyl] 2-morpholino-5-nitro-benzoate CAS Name: 2-(4-morpholinyl)-5-nitrobenzoic acid [2-(4-iodo-2-methylanilino)-2-oxoethyl] ester IUPAC Name: [2-(4-iodo-2-methylanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate Traditional Name: 2-morpholino-5-nitro-benzoic acid [2-(4-iodo-2-methyl-anilino)-2-keto-ethyl] ester Formula: C20H20IN3O6 MolecularWeight: 525.29377

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)I)NC(=O)COC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])N3CCOCC3

Isomeric SMILES

CC1=C(C=CC(=C1)I)NC(=O)COC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])N3CCOCC3

InChI

InChI=1S/C20H20IN3O6/c1-13-10-14(21)2-4-17(13)22-19(25)12-30-20(26)16-11-15(24(27)28)3-5-18(16)23-6-8-29-9-7-23/h2-5,10-11H,6-9,12H2,1H3,(H,22,25)