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Hexahydro-2-[nitro(benzoyl)methylene]pyrimidine

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

Hexahydro-2-[nitro(benzoyl)methylene]pyrimidine
SpectraBase Compound ID KA7UtBF5BQp
InChI InChI=1S/C12H13N3O3/c16-11(9-5-2-1-3-6-9)10(15(17)18)12-13-7-4-8-14-12/h1-3,5-6,13-14H,4,7-8H2
InChIKey RKESVYDCDPVOBC-UHFFFAOYSA-N
Mol Weight 247.25 g/mol
Molecular Formula C12H13N3O3
Exact Mass 247.095691 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID G4sF4cA6tD1
Name Hexahydro-2-[nitro(benzoyl)methylene]pyrimidine
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 247.095691288 u
Formula C12H13N3O3
InChI InChI=1S/C12H13N3O3/c16-11(9-5-2-1-3-6-9)10(15(17)18)12-13-7-4-8-14-12/h1-3,5-6,13-14H,4,7-8H2
InChIKey RKESVYDCDPVOBC-UHFFFAOYSA-N
Molecular Weight 247.254 g/mol
SMILES C(N(=O)=O)(=C1NCCCN1)C(=O)C=1C=CC=CC1
Spectrum/Structure Validation Score (Vapor Phase IR) 0.974992