[2-[(1-cyanocyclohexyl)amino]-2-oxidanylidene-ethyl] 5-nitro-2-pyrrolidin-1-yl-benzoate

Systemtic Name: [2-[(1-cyanocyclohexyl)amino]-2-oxidanylidene-ethyl] 5-nitro-2-pyrrolidin-1-yl-benzoate Openeye Name: [2-[(1-cyanocyclohexyl)amino]-2-oxo-ethyl] 5-nitro-2-pyrrolidin-1-yl-benzoate CAS Name: 5-nitro-2-(1-pyrrolidinyl)benzoic acid [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] ester IUPAC Name: [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate Traditional Name: 5-nitro-2-pyrrolidino-benzoic acid [2-[(1-cyanocyclohexyl)amino]-2-keto-ethyl] ester Formula: C20H24N4O5 MolecularWeight: 400.42836

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(CC1)(C#N)NC(=O)COC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])N3CCCC3

Isomeric SMILES

C1CCC(CC1)(C#N)NC(=O)COC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])N3CCCC3

InChI

InChI=1S/C20H24N4O5/c21-14-20(8-2-1-3-9-20)22-18(25)13-29-19(26)16-12-15(24(27)28)6-7-17(16)23-10-4-5-11-23/h6-7,12H,1-5,8-11,13H2,(H,22,25)