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Isonipecotic acid, N-(4-nitrobenzoyl)-, octyl ester

View entire compound with spectra: 1 NMR

Isonipecotic acid, N-(4-nitrobenzoyl)-, octyl ester
SpectraBase Compound ID 7qLzXWxU4IU
InChI InChI=1S/C21H30N2O5/c1-2-3-4-5-6-7-16-28-21(25)18-12-14-22(15-13-18)20(24)17-8-10-19(11-9-17)23(26)27/h8-11,18H,2-7,12-16H2,1H3
InChIKey HGWBEPOMMROTNU-UHFFFAOYSA-N
Mol Weight 390.48 g/mol
Molecular Formula C21H30N2O5
Exact Mass 390.215472 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 2JVPJg02b0y
Name Isonipecotic acid, N-(4-nitrobenzoyl)-, octyl ester
Comments Computed using HOSE algorithm
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Exact Mass 390.215472069 u
Formula C21H30N2O5
InChI InChI=1S/C21H30N2O5/c1-2-3-4-5-6-7-16-28-21(25)18-12-14-22(15-13-18)20(24)17-8-10-19(11-9-17)23(26)27/h8-11,18H,2-7,12-16H2,1H3
InChIKey HGWBEPOMMROTNU-UHFFFAOYSA-N
Molecular Weight 390.480 g/mol
SMILES CCCCCCCCOC(C1CCN(C(=O)C2=CC=C(C=C2)N(=O)=O)CC1)=O