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7-Acetyl-2-methyl-2,3-dihydro-(1,5)benzoxazepin-4(5H)-one

View entire compound with spectra: 1 NMR, 1 FTIR, and 3 MS (GC)

7-Acetyl-2-methyl-2,3-dihydro-(1,5)benzoxazepin-4(5H)-one
SpectraBase Compound ID KGXWPDrGy2x
InChI InChI=1S/C12H13NO3/c1-7-5-12(15)13-10-6-9(8(2)14)3-4-11(10)16-7/h3-4,6-7H,5H2,1-2H3,(H,13,15)
InChIKey NFNGXUWXHWLEQM-UHFFFAOYSA-N
Mol Weight 219.24 g/mol
Molecular Formula C12H13NO3
Exact Mass 219.089543 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 4BNXFVP4mCC
Name 2-Acetyl-6-methyl-6,7-dihydro-9H-5-oxa-9-azabenzocyclohepten-8-one
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 219.089543280 u
Formula C12H13NO3
InChI InChI=1S/C12H13NO3/c1-7-5-12(15)13-10-6-9(8(2)14)3-4-11(10)16-7/h3-4,6-7H,5H2,1-2H3,(H,13,15)
InChIKey NFNGXUWXHWLEQM-UHFFFAOYSA-N
Molecular Weight 219.240 g/mol
SMILES C(=O)(C1=CC=2NC(=O)CC(OC2C=C1)C)C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.964684