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m-(3-Propylureido)benzoic acid, methyl ester

View entire compound with spectra: 3 NMR, 1 FTIR, and 1 Raman

m-(3-Propylureido)benzoic acid, methyl ester
SpectraBase Compound ID KCa3hvEQc3I
InChI InChI=1S/C12H16N2O3/c1-3-7-13-12(16)14-10-6-4-5-9(8-10)11(15)17-2/h4-6,8H,3,7H2,1-2H3,(H2,13,14,16)
InChIKey ISFOKSMLTCFVRN-UHFFFAOYSA-N
Mol Weight 236.27 g/mol
Molecular Formula C12H16N2O3
Exact Mass 236.116092 g/mol

Raman Spectrum

Raman Spectrum

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SpectraBase Spectrum ID 4TPEc00JPP9
Name m-(3-Propylureido)benzoic acid, methyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 236.116092380 u
Formula C12H16N2O3
InChI InChI=1S/C12H16N2O3/c1-3-7-13-12(16)14-10-6-4-5-9(8-10)11(15)17-2/h4-6,8H,3,7H2,1-2H3,(H2,13,14,16)
InChIKey ISFOKSMLTCFVRN-UHFFFAOYSA-N
Molecular Weight 236.271 g/mol
SMILES N(C1=CC(=CC=C1)C(OC)=O)C(NCCC)=O
Spectrum/Structure Validation Score (Raman) 0.915508