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5-(4-Methylbenzylidene)barbituric acid

View entire compound with spectra: 1 NMR, 1 FTIR, and 2 MS (GC)

5-(4-Methylbenzylidene)barbituric acid
SpectraBase Compound ID 3s2PTXahnOl
InChI InChI=1S/C12H10N2O3/c1-7-2-4-8(5-3-7)6-9-10(15)13-12(17)14-11(9)16/h2-6H,1H3,(H2,13,14,15,16,17)
InChIKey NEWBESJIUIWGMS-UHFFFAOYSA-N
Mol Weight 230.22 g/mol
Molecular Formula C12H10N2O3
Exact Mass 230.069142 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID HuBBEgIycqM
Name 5-(4-Methylbenzylidene)barbituric acid
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 230.069142187 u
Formula C12H10N2O3
InChI InChI=1S/C12H10N2O3/c1-7-2-4-8(5-3-7)6-9-10(15)13-12(17)14-11(9)16/h2-6H,1H3,(H2,13,14,15,16,17)
InChIKey NEWBESJIUIWGMS-UHFFFAOYSA-N
Molecular Weight 230.223 g/mol
SMILES C1(C(NC(NC1=O)=O)=O)=CC=1C=CC(=CC1)C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.954576