[4-[(E)-3-azanyl-2-cyano-3-oxidanylidene-prop-1-enyl]-2-methoxy-phenyl] 4-chloranyl-3-nitro-benzoate

Systemtic Name: [4-[(E)-3-azanyl-2-cyano-3-oxidanylidene-prop-1-enyl]-2-methoxy-phenyl] 4-chloranyl-3-nitro-benzoate Openeye Name: [4-[(E)-3-amino-2-cyano-3-oxo-prop-1-enyl]-2-methoxy-phenyl] 4-chloro-3-nitro-benzoate CAS Name: 4-chloro-3-nitrobenzoic acid [4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] ester IUPAC Name: [4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-chloro-3-nitrobenzoate Traditional Name: 4-chloro-3-nitro-benzoic acid [4-[(E)-3-amino-2-cyano-3-keto-prop-1-enyl]-2-methoxy-phenyl] ester Formula: C18H12ClN3O6 MolecularWeight: 401.75738

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=CC(=C1)C=C(C#N)C(=O)N)OC(=O)C2=CC(=C(C=C2)Cl)[N+](=O)[O-]

Isomeric SMILES

COC1=C(C=CC(=C1)/C=C(\C#N)/C(=O)N)OC(=O)C2=CC(=C(C=C2)Cl)[N+](=O)[O-]

InChI

InChI=1S/C18H12ClN3O6/c1-27-16-7-10(6-12(9-20)17(21)23)2-5-15(16)28-18(24)11-3-4-13(19)14(8-11)22(25)26/h2-8H,1H3,(H2,21,23)/b12-6+