[2-[(4-bromanyl-2-methyl-phenyl)amino]-2-oxidanylidene-ethyl] 5-nitro-2-pyrrolidin-1-yl-benzoate

Systemtic Name: [2-[(4-bromanyl-2-methyl-phenyl)amino]-2-oxidanylidene-ethyl] 5-nitro-2-pyrrolidin-1-yl-benzoate Openeye Name: [2-(4-bromo-2-methyl-anilino)-2-oxo-ethyl] 5-nitro-2-pyrrolidin-1-yl-benzoate CAS Name: 5-nitro-2-(1-pyrrolidinyl)benzoic acid [2-(4-bromo-2-methylanilino)-2-oxoethyl] ester IUPAC Name: [2-(4-bromo-2-methylanilino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate Traditional Name: 5-nitro-2-pyrrolidino-benzoic acid [2-(4-bromo-2-methyl-anilino)-2-keto-ethyl] ester Formula: C20H20BrN3O5 MolecularWeight: 462.2939

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)Br)NC(=O)COC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])N3CCCC3

Isomeric SMILES

CC1=C(C=CC(=C1)Br)NC(=O)COC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])N3CCCC3

InChI

InChI=1S/C20H20BrN3O5/c1-13-10-14(21)4-6-17(13)22-19(25)12-29-20(26)16-11-15(24(27)28)5-7-18(16)23-8-2-3-9-23/h4-7,10-11H,2-3,8-9,12H2,1H3,(H,22,25)