3-[2-[(2,2-dimethyl-6-oxidanyl-1,3-dioxepan-5-yl)amino]-2-oxidanylidene-ethyl]-5-nitro-benzoate

Systemtic Name: 3-[2-[(2,2-dimethyl-6-oxidanyl-1,3-dioxepan-5-yl)amino]-2-oxidanylidene-ethyl]-5-nitro-benzoate Openeye Name: 3-[2-[(6-hydroxy-2,2-dimethyl-1,3-dioxepan-5-yl)amino]-2-oxo-ethyl]-5-nitro-benzoate CAS Name: 3-[2-[(6-hydroxy-2,2-dimethyl-1,3-dioxepan-5-yl)amino]-2-oxoethyl]-5-nitrobenzoate IUPAC Name: 3-[2-[(6-hydroxy-2,2-dimethyl-1,3-dioxepan-5-yl)amino]-2-oxoethyl]-5-nitrobenzoate Traditional Name: 3-[2-[(6-hydroxy-2,2-dimethyl-1,3-dioxepan-5-yl)amino]-2-keto-ethyl]-5-nitro-benzoate Formula: C16H19N2O8- MolecularWeight: 367.33066

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Descriptors Computed from Structure

Canonical SMILES:

CC1(OCC(C(CO1)O)NC(=O)CC2=CC(=CC(=C2)C(=O)[O-])[N+](=O)[O-])C

Isomeric SMILES

CC1(OCC(C(CO1)O)NC(=O)CC2=CC(=CC(=C2)C(=O)[O-])[N+](=O)[O-])C

InChI

InChI=1S/C16H20N2O8/c1-16(2)25-7-12(13(19)8-26-16)17-14(20)5-9-3-10(15(21)22)6-11(4-9)18(23)24/h3-4,6,12-13,19H,5,7-8H2,1-2H3,(H,17,20)(H,21,22)/p-1