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5-Methyl-3'-nitro-2-benzylidene-coumaran-3-one

View entire compound with spectra: 1 NMR, and 1 FTIR

5-Methyl-3'-nitro-2-benzylidene-coumaran-3-one
SpectraBase Compound ID IkJOMa3gzp
InChI InChI=1S/C16H11NO4/c1-10-5-6-14-13(7-10)16(18)15(21-14)9-11-3-2-4-12(8-11)17(19)20/h2-9H,1H3/b15-9+
InChIKey OBTQQUYCUDYQGA-OQLLNIDSSA-N
Mol Weight 281.27 g/mol
Molecular Formula C16H11NO4
Exact Mass 281.068808 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID HcjrJ8D859s
Name 5-Methyl-3'-nitro-2-benzylidene-coumaran-3-one
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 281.068807834 u
Formula C16H11NO4
InChI InChI=1S/C16H11NO4/c1-10-5-6-14-13(7-10)16(18)15(21-14)9-11-3-2-4-12(8-11)17(19)20/h2-9H,1H3/b15-9+
InChIKey OBTQQUYCUDYQGA-OQLLNIDSSA-N
SMILES C12=C(C=C(C=C2)C)C(=O)\C(O1)=C/C1=CC=CC(=C1)N(=O)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.88569