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CHEBI:104140 - 4-nitrobenzoic acid (3,3,7,8-tetramethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) ester

ChEBI IDCHEBI:104140
ChEBI Name4-nitrobenzoic acid (3,3,7,8-tetramethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) ester
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DownloadsMolfile
FormulaC19H21N2O6
Net Charge+1
Average Mass373.385
Monoisotopic Mass373.13941
SMILESCc1c(OC(=O)c2ccc([N+](=O)[O-])cc2)c2c(c[n+]1C)COC(C)(C)OC2
InChIInChI=1S/C19H21N2O6/c1-12-17(27-18(22)13-5-7-15(8-6-13)21(23)24)16-11-26-19(2,3)25-10-14(16)9-20(12)4/h5-9H,10-11H2,1-4H3/q+1
InChIKeyFTBMIQNGUUNURB-UHFFFAOYSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
4-nitrobenzoic acid (3,3,7,8-tetramethyl-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridin-7-ium-9-yl) ester (CHEBI:104140) is a nitrobenzoic acid (CHEBI:25553)
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