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2-(3-chlorophenyl)-4,4a,5,5a,6,6a-hexahydro-4,6-ethenocyclopropa[f]isoindole-1,3(2H,3aH)-dione

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2-(3-chlorophenyl)-4,4a,5,5a,6,6a-hexahydro-4,6-ethenocyclopropa[f]isoindole-1,3(2H,3aH)-dione
SpectraBase Compound ID CIA36syHCyQ
InChI InChI=1S/C17H14ClNO2/c18-8-2-1-3-9(6-8)19-16(20)14-10-4-5-11(13-7-12(10)13)15(14)17(19)21/h1-6,10-15H,7H2/t10-,11+,12+,13-,14+,15-
InChIKey NLAKBYZOPYGFPE-FYYZZUKCSA-N
Mol Weight 299.76 g/mol
Molecular Formula C17H14ClNO2
Exact Mass 299.071306 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID CRIv85KeToQ
Name 4-Azatetracyclo[5.3.2.0(2,6).0(8,10)]dodec-11-en-3,5-dione, 4-(3-chlorophenyl)-
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 299.071306393 u
Formula C17H14ClNO2
InChI InChI=1S/C17H14ClNO2/c18-8-2-1-3-9(6-8)19-16(20)14-10-4-5-11(13-7-12(10)13)15(14)17(19)21/h1-6,10-15H,7H2/t10-,11+,12+,13-,14+,15-
InChIKey NLAKBYZOPYGFPE-FYYZZUKCSA-N
SMILES C1=CC=C(N2C([C@@]3([C@]4(C=C[C@@]([C@@]3(C2=O)[H])([C@@]2(C[C@]42[H])[H])[H])[H])[H])=O)C=C1Cl
Spectrum/Structure Validation Score (Vapor Phase IR) 0.941914