[2-[(2-ethyl-6-methyl-phenyl)amino]-2-oxidanylidene-ethyl] 4-(cyclopropylamino)-3-nitro-benzoate

Systemtic Name: [2-[(2-ethyl-6-methyl-phenyl)amino]-2-oxidanylidene-ethyl] 4-(cyclopropylamino)-3-nitro-benzoate Openeye Name: [2-(2-ethyl-6-methyl-anilino)-2-oxo-ethyl] 4-(cyclopropylamino)-3-nitro-benzoate CAS Name: 4-(cyclopropylamino)-3-nitrobenzoic acid [2-(2-ethyl-6-methylanilino)-2-oxoethyl] ester IUPAC Name: [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate Traditional Name: 4-(cyclopropylamino)-3-nitro-benzoic acid [2-(2-ethyl-6-methyl-anilino)-2-keto-ethyl] ester Formula: C21H23N3O5 MolecularWeight: 397.42442

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC=CC(=C1NC(=O)COC(=O)C2=CC(=C(C=C2)NC3CC3)[N+](=O)[O-])C

Isomeric SMILES

CCC1=CC=CC(=C1NC(=O)COC(=O)C2=CC(=C(C=C2)NC3CC3)[N+](=O)[O-])C

InChI

InChI=1S/C21H23N3O5/c1-3-14-6-4-5-13(2)20(14)23-19(25)12-29-21(26)15-7-10-17(22-16-8-9-16)18(11-15)24(27)28/h4-7,10-11,16,22H,3,8-9,12H2,1-2H3,(H,23,25)