[2-[2-(2-methylphenyl)ethylamino]-2-oxidanylidene-ethyl] 3-nitro-4-pyrrolidin-1-yl-benzoate

Systemtic Name: [2-[2-(2-methylphenyl)ethylamino]-2-oxidanylidene-ethyl] 3-nitro-4-pyrrolidin-1-yl-benzoate Openeye Name: [2-[2-(o-tolyl)ethylamino]-2-oxo-ethyl] 3-nitro-4-pyrrolidin-1-yl-benzoate CAS Name: 3-nitro-4-(1-pyrrolidinyl)benzoic acid [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] ester IUPAC Name: [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate Traditional Name: 3-nitro-4-pyrrolidino-benzoic acid [2-keto-2-[2-(o-tolyl)ethylamino]ethyl] ester Formula: C22H25N3O5 MolecularWeight: 411.451

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1CCNC(=O)COC(=O)C2=CC(=C(C=C2)N3CCCC3)[N+](=O)[O-]

Isomeric SMILES

CC1=CC=CC=C1CCNC(=O)COC(=O)C2=CC(=C(C=C2)N3CCCC3)[N+](=O)[O-]

InChI

InChI=1S/C22H25N3O5/c1-16-6-2-3-7-17(16)10-11-23-21(26)15-30-22(27)18-8-9-19(20(14-18)25(28)29)24-12-4-5-13-24/h2-3,6-9,14H,4-5,10-13,15H2,1H3,(H,23,26)