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3,5-Dinitro-4-(4-phenyl-1-piperazinyl)benzoic acid

View entire compound with spectra: 1 NMR, and 1 MS (GC)

3,5-Dinitro-4-(4-phenyl-1-piperazinyl)benzoic acid
SpectraBase Compound ID DVhJxwLzDrR
InChI InChI=1S/C17H16N4O6/c22-17(23)12-10-14(20(24)25)16(15(11-12)21(26)27)19-8-6-18(7-9-19)13-4-2-1-3-5-13/h1-5,10-11H,6-9H2,(H,22,23)
InChIKey ZXMVOBOZQBCOMR-UHFFFAOYSA-N
Mol Weight 372.34 g/mol
Molecular Formula C17H16N4O6
Exact Mass 372.106984 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 3SM2cEKVe5L
Name 3,5-Dinitro-4-(4-phenyl-1-piperazinyl)benzoic acid
Comments Computed using HOSE algorithm
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Exact Mass 372.106984245 u
Formula C17H16N4O6
InChI InChI=1S/C17H16N4O6/c22-17(23)12-10-14(20(24)25)16(15(11-12)21(26)27)19-8-6-18(7-9-19)13-4-2-1-3-5-13/h1-5,10-11H,6-9H2,(H,22,23)
InChIKey ZXMVOBOZQBCOMR-UHFFFAOYSA-N
Molecular Weight 372.337 g/mol
SMILES C1(=C(C(N(=O)=O)=CC(=C1)C(=O)O)N1CCN(CC1)C1=CC=CC=C1)N(=O)=O