2-[[3-(4-hydroxyphenyl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-3,5-dinitro-benzoic acid

Systemtic Name: 2-[[3-(4-hydroxyphenyl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-3,5-dinitro-benzoic acid Openeye Name: 2-[[2-hydroxy-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-3,5-dinitro-benzoic acid CAS Name: 2-[[1-hydroxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3,5-dinitrobenzoic acid IUPAC Name: 2-[[1-hydroxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3,5-dinitrobenzoic acid Traditional Name: 2-[[2-hydroxy-1-(4-hydroxybenzyl)-2-keto-ethyl]amino]-3,5-dinitro-benzoic acid Formula: C16H13N3O9 MolecularWeight: 391.28912

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1CC(C(=O)O)NC2=C(C=C(C=C2C(=O)O)[N+](=O)[O-])[N+](=O)[O-])O

Isomeric SMILES

C1=CC(=CC=C1CC(C(=O)O)NC2=C(C=C(C=C2C(=O)O)[N+](=O)[O-])[N+](=O)[O-])O

InChI

InChI=1S/C16H13N3O9/c20-10-3-1-8(2-4-10)5-12(16(23)24)17-14-11(15(21)22)6-9(18(25)26)7-13(14)19(27)28/h1-4,6-7,12,17,20H,5H2,(H,21,22)(H,23,24)