[2-[(2,6-dimethyl-4-thiocyanato-phenyl)amino]-2-oxidanylidene-ethyl] 3-nitrobenzoate

Systemtic Name: [2-[(2,6-dimethyl-4-thiocyanato-phenyl)amino]-2-oxidanylidene-ethyl] 3-nitrobenzoate Openeye Name: [2-(2,6-dimethyl-4-thiocyanato-anilino)-2-oxo-ethyl] 3-nitrobenzoate CAS Name: 3-nitrobenzoic acid [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] ester IUPAC Name: [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 3-nitrobenzoate Traditional Name: 3-nitrobenzoic acid [2-(2,6-dimethyl-4-thiocyanato-anilino)-2-keto-ethyl] ester Formula: C18H15N3O5S MolecularWeight: 385.3938

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1NC(=O)COC(=O)C2=CC(=CC=C2)[N+](=O)[O-])C)SC#N

Isomeric SMILES

CC1=CC(=CC(=C1NC(=O)COC(=O)C2=CC(=CC=C2)[N+](=O)[O-])C)SC#N

InChI

InChI=1S/C18H15N3O5S/c1-11-6-15(27-10-19)7-12(2)17(11)20-16(22)9-26-18(23)13-4-3-5-14(8-13)21(24)25/h3-8H,9H2,1-2H3,(H,20,22)