(6-chloranyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 1-oxidanidylpyridin-1-ium-4-carboxylate

Systemtic Name: (6-chloranyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 1-oxidanidylpyridin-1-ium-4-carboxylate Openeye Name: (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 1-oxidopyridin-1-ium-4-carboxylate CAS Name: 1-oxido-4-pyridin-1-iumcarboxylic acid (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl ester IUPAC Name: (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 1-oxidopyridin-1-ium-4-carboxylate Traditional Name: 1-oxidopyridin-1-ium-4-carboxylic acid (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl ester Formula: C16H14ClNO5 MolecularWeight: 335.73906

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Descriptors Computed from Structure

Canonical SMILES:

C1COC2=C(C(=CC(=C2)COC(=O)C3=CC=[N+](C=C3)[O-])Cl)OC1

Isomeric SMILES

C1COC2=C(C(=CC(=C2)COC(=O)C3=CC=[N+](C=C3)[O-])Cl)OC1

InChI

InChI=1S/C16H14ClNO5/c17-13-8-11(9-14-15(13)22-7-1-6-21-14)10-23-16(19)12-2-4-18(20)5-3-12/h2-5,8-9H,1,6-7,10H2