4-[[(1S)-2-nitro-1-(5-nitro-2-oxidanyl-phenyl)ethyl]amino]benzoic acid

Systemtic Name: 4-[[(1S)-2-nitro-1-(5-nitro-2-oxidanyl-phenyl)ethyl]amino]benzoic acid Openeye Name: 4-[[(1S)-1-(2-hydroxy-5-nitro-phenyl)-2-nitro-ethyl]amino]benzoic acid CAS Name: 4-[[(1S)-1-(2-hydroxy-5-nitrophenyl)-2-nitroethyl]amino]benzoic acid IUPAC Name: 4-[[(1S)-1-(2-hydroxy-5-nitrophenyl)-2-nitroethyl]amino]benzoic acid Traditional Name: 4-[[(1S)-1-(2-hydroxy-5-nitro-phenyl)-2-nitro-ethyl]amino]benzoic acid Formula: C15H13N3O7 MolecularWeight: 347.27962

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1C(=O)O)NC(C[N+](=O)[O-])C2=C(C=CC(=C2)[N+](=O)[O-])O

Isomeric SMILES

C1=CC(=CC=C1C(=O)O)N[C@H](C[N+](=O)[O-])C2=C(C=CC(=C2)[N+](=O)[O-])O

InChI

InChI=1S/C15H13N3O7/c19-14-6-5-11(18(24)25)7-12(14)13(8-17(22)23)16-10-3-1-9(2-4-10)15(20)21/h1-7,13,16,19H,8H2,(H,20,21)/t13-/m1/s1