methyl 2-[4-(2-chloranyl-4-nitro-phenyl)-1,4-diazepan-1-ium-1-yl]ethanoate

Systemtic Name: methyl 2-[4-(2-chloranyl-4-nitro-phenyl)-1,4-diazepan-1-ium-1-yl]ethanoate Openeye Name: methyl 2-[4-(2-chloro-4-nitro-phenyl)-1,4-diazepan-1-ium-1-yl]acetate CAS Name: 2-[4-(2-chloro-4-nitrophenyl)-1,4-diazepan-1-ium-1-yl]acetic acid methyl ester IUPAC Name: methyl 2-[4-(2-chloro-4-nitrophenyl)-1,4-diazepan-1-ium-1-yl]acetate Traditional Name: 2-[4-(2-chloro-4-nitro-phenyl)-1,4-diazepan-1-ium-1-yl]acetic acid methyl ester Formula: C14H19ClN3O4+ MolecularWeight: 328.77136

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C[NH+]1CCCN(CC1)C2=C(C=C(C=C2)[N+](=O)[O-])Cl

Isomeric SMILES

COC(=O)C[NH+]1CCCN(CC1)C2=C(C=C(C=C2)[N+](=O)[O-])Cl

InChI

InChI=1S/C14H18ClN3O4/c1-22-14(19)10-16-5-2-6-17(8-7-16)13-4-3-11(18(20)21)9-12(13)15/h3-4,9H,2,5-8,10H2,1H3/p+1