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

Systemtic Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-methyl-3-pyrrol-1-yl-benzoate Openeye Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-methyl-3-pyrrol-1-yl-benzoate CAS Name: 4-methyl-3-(1-pyrrolyl)benzoic acid (6-nitro-4H-1,3-benzodioxin-8-yl)methyl ester IUPAC Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-methyl-3-pyrrol-1-ylbenzoate Traditional Name: 4-methyl-3-pyrrol-1-yl-benzoic acid (6-nitro-4H-1,3-benzodioxin-8-yl)methyl ester Formula: C21H18N2O6 MolecularWeight: 394.37742

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)OCC2=C3C(=CC(=C2)[N+](=O)[O-])COCO3)N4C=CC=C4

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)OCC2=C3C(=CC(=C2)[N+](=O)[O-])COCO3)N4C=CC=C4

InChI

InChI=1S/C21H18N2O6/c1-14-4-5-15(10-19(14)22-6-2-3-7-22)21(24)28-12-17-9-18(23(25)26)8-16-11-27-13-29-20(16)17/h2-10H,11-13H2,1H3