[2-[1-(2-methoxyethyl)-2,5-dimethyl-pyrrol-3-yl]-2-oxidanylidene-ethyl] 4-(cyclopropylamino)-3-nitro-benzoate

Systemtic Name: [2-[1-(2-methoxyethyl)-2,5-dimethyl-pyrrol-3-yl]-2-oxidanylidene-ethyl] 4-(cyclopropylamino)-3-nitro-benzoate Openeye Name: [2-[1-(2-methoxyethyl)-2,5-dimethyl-pyrrol-3-yl]-2-oxo-ethyl] 4-(cyclopropylamino)-3-nitro-benzoate CAS Name: 4-(cyclopropylamino)-3-nitrobenzoic acid [2-[1-(2-methoxyethyl)-2,5-dimethyl-3-pyrrolyl]-2-oxoethyl] ester IUPAC Name: [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate Traditional Name: 4-(cyclopropylamino)-3-nitro-benzoic acid [2-keto-2-[1-(2-methoxyethyl)-2,5-dimethyl-pyrrol-3-yl]ethyl] ester Formula: C21H25N3O6 MolecularWeight: 415.4397

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(N1CCOC)C)C(=O)COC(=O)C2=CC(=C(C=C2)NC3CC3)[N+](=O)[O-]

Isomeric SMILES

CC1=CC(=C(N1CCOC)C)C(=O)COC(=O)C2=CC(=C(C=C2)NC3CC3)[N+](=O)[O-]

InChI

InChI=1S/C21H25N3O6/c1-13-10-17(14(2)23(13)8-9-29-3)20(25)12-30-21(26)15-4-7-18(22-16-5-6-16)19(11-15)24(27)28/h4,7,10-11,16,22H,5-6,8-9,12H2,1-3H3