methyl 2-[[2-nitro-4-(trifluoromethyl)phenyl]amino]-1-oxidanylidene-isoquinoline-4-carboxylate

Systemtic Name: methyl 2-[[2-nitro-4-(trifluoromethyl)phenyl]amino]-1-oxidanylidene-isoquinoline-4-carboxylate Openeye Name: methyl 2-[2-nitro-4-(trifluoromethyl)anilino]-1-oxo-isoquinoline-4-carboxylate CAS Name: 2-[2-nitro-4-(trifluoromethyl)anilino]-1-oxo-4-isoquinolinecarboxylic acid methyl ester IUPAC Name: methyl 2-[2-nitro-4-(trifluoromethyl)anilino]-1-oxoisoquinoline-4-carboxylate Traditional Name: 1-keto-2-[2-nitro-4-(trifluoromethyl)anilino]isoquinoline-4-carboxylic acid methyl ester Formula: C18H12F3N3O5 MolecularWeight: 407.30019

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CN(C(=O)C2=CC=CC=C21)NC3=C(C=C(C=C3)C(F)(F)F)[N+](=O)[O-]

Isomeric SMILES

COC(=O)C1=CN(C(=O)C2=CC=CC=C21)NC3=C(C=C(C=C3)C(F)(F)F)[N+](=O)[O-]

InChI

InChI=1S/C18H12F3N3O5/c1-29-17(26)13-9-23(16(25)12-5-3-2-4-11(12)13)22-14-7-6-10(18(19,20)21)8-15(14)24(27)28/h2-9,22H,1H3