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

Systemtic Name: (6-chloranyl-4H-1,3-benzodioxin-8-yl)methyl 3-nitro-4-pyrrolidin-1-yl-benzoate Openeye Name: (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3-nitro-4-pyrrolidin-1-yl-benzoate CAS Name: 3-nitro-4-(1-pyrrolidinyl)benzoic acid (6-chloro-4H-1,3-benzodioxin-8-yl)methyl ester IUPAC Name: (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3-nitro-4-pyrrolidin-1-ylbenzoate Traditional Name: 3-nitro-4-pyrrolidino-benzoic acid (6-chloro-4H-1,3-benzodioxin-8-yl)methyl ester Formula: C20H19ClN2O6 MolecularWeight: 418.82766

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Descriptors Computed from Structure

Canonical SMILES:

C1CCN(C1)C2=C(C=C(C=C2)C(=O)OCC3=C4C(=CC(=C3)Cl)COCO4)[N+](=O)[O-]

Isomeric SMILES

C1CCN(C1)C2=C(C=C(C=C2)C(=O)OCC3=C4C(=CC(=C3)Cl)COCO4)[N+](=O)[O-]

InChI

InChI=1S/C20H19ClN2O6/c21-16-7-14-10-27-12-29-19(14)15(8-16)11-28-20(24)13-3-4-17(18(9-13)23(25)26)22-5-1-2-6-22/h3-4,7-9H,1-2,5-6,10-12H2