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Hexahydro-2-[nitro(4-methoxybenzoyl)methylene]-1H-1,3-diazepine

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

Hexahydro-2-[nitro(4-methoxybenzoyl)methylene]-1H-1,3-diazepine
SpectraBase Compound ID I42TBcnZlor
InChI InChI=1S/C14H17N3O4/c1-21-11-6-4-10(5-7-11)13(18)12(17(19)20)14-15-8-2-3-9-16-14/h4-7,15-16H,2-3,8-9H2,1H3
InChIKey UEIPBRUROGBIKF-UHFFFAOYSA-N
Mol Weight 291.31 g/mol
Molecular Formula C14H17N3O4
Exact Mass 291.121906 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID CszstptaX7I
Name Hexahydro-2-[nitro(4-methoxybenzoyl)methylene]-1H-1,3-diazepine
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 291.121906035 u
Formula C14H17N3O4
InChI InChI=1S/C14H17N3O4/c1-21-11-6-4-10(5-7-11)13(18)12(17(19)20)14-15-8-2-3-9-16-14/h4-7,15-16H,2-3,8-9H2,1H3
InChIKey UEIPBRUROGBIKF-UHFFFAOYSA-N
SMILES C(N(=O)=O)(=C1NCCCCN1)C(C=1C=CC(=CC1)OC)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.840626