[2-[[(1R)-1-cyano-1-cyclopropyl-ethyl]amino]-2-oxidanylidene-ethyl] 3-nitro-4-phenylazanyl-benzoate

Systemtic Name: [2-[[(1R)-1-cyano-1-cyclopropyl-ethyl]amino]-2-oxidanylidene-ethyl] 3-nitro-4-phenylazanyl-benzoate Openeye Name: [2-[[(1R)-1-cyano-1-cyclopropyl-ethyl]amino]-2-oxo-ethyl] 4-anilino-3-nitro-benzoate CAS Name: 4-anilino-3-nitrobenzoic acid [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] ester IUPAC Name: [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-anilino-3-nitrobenzoate Traditional Name: 4-anilino-3-nitro-benzoic acid [2-[[(1R)-1-cyano-1-cyclopropyl-ethyl]amino]-2-keto-ethyl] ester Formula: C21H20N4O5 MolecularWeight: 408.4073

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Descriptors Computed from Structure

Canonical SMILES:

CC(C#N)(C1CC1)NC(=O)COC(=O)C2=CC(=C(C=C2)NC3=CC=CC=C3)[N+](=O)[O-]

Isomeric SMILES

C[C@](C#N)(C1CC1)NC(=O)COC(=O)C2=CC(=C(C=C2)NC3=CC=CC=C3)[N+](=O)[O-]

InChI

InChI=1S/C21H20N4O5/c1-21(13-22,15-8-9-15)24-19(26)12-30-20(27)14-7-10-17(18(11-14)25(28)29)23-16-5-3-2-4-6-16/h2-7,10-11,15,23H,8-9,12H2,1H3,(H,24,26)/t21-/m0/s1