(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-(2-cyanoethanoylamino)benzoate

Systemtic Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-(2-cyanoethanoylamino)benzoate Openeye Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-[(2-cyanoacetyl)amino]benzoate CAS Name: 4-[(2-cyano-1-oxoethyl)amino]benzoic acid (6-nitro-4H-1,3-benzodioxin-8-yl)methyl ester IUPAC Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-[(2-cyanoacetyl)amino]benzoate Traditional Name: 4-[(2-cyanoacetyl)amino]benzoic acid (6-nitro-4H-1,3-benzodioxin-8-yl)methyl ester Formula: C19H15N3O7 MolecularWeight: 397.3383

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Descriptors Computed from Structure

Canonical SMILES:

C1C2=CC(=CC(=C2OCO1)COC(=O)C3=CC=C(C=C3)NC(=O)CC#N)[N+](=O)[O-]

Isomeric SMILES

C1C2=CC(=CC(=C2OCO1)COC(=O)C3=CC=C(C=C3)NC(=O)CC#N)[N+](=O)[O-]

InChI

InChI=1S/C19H15N3O7/c20-6-5-17(23)21-15-3-1-12(2-4-15)19(24)28-10-14-8-16(22(25)26)7-13-9-27-11-29-18(13)14/h1-4,7-8H,5,9-11H2,(H,21,23)