[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxidanylidene-ethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate

Systemtic Name: [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxidanylidene-ethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate Openeye Name: [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-ethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate CAS Name: (E)-3-(6-nitro-1,3-benzodioxol-5-yl)-2-propenoic acid [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] ester IUPAC Name: [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate Traditional Name: (E)-3-(6-nitro-1,3-benzodioxol-5-yl)acrylic acid [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-keto-ethyl] ester Formula: C21H18N2O7 MolecularWeight: 410.37682

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC2=CC=CC=C21)C(=O)COC(=O)C=CC3=CC4=C(C=C3[N+](=O)[O-])OCO4

Isomeric SMILES

C1CN(CC2=CC=CC=C21)C(=O)COC(=O)/C=C/C3=CC4=C(C=C3[N+](=O)[O-])OCO4

InChI

InChI=1S/C21H18N2O7/c24-20(22-8-7-14-3-1-2-4-16(14)11-22)12-28-21(25)6-5-15-9-18-19(30-13-29-18)10-17(15)23(26)27/h1-6,9-10H,7-8,11-13H2/b6-5+