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Heterocycle-guided synthesis of m-hetarylanilines via three-component benzannulation

Andrey R. Galeev, Maksim V. Dmitriev, Alexander S. Novikov and Andrey N. Maslivets

Beilstein J. Org. Chem. 2024, 20, 2208–2216. https://doi.org/10.3762/bjoc.20.188

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Chemical structure C<sub>17</sub>H<sub>12</sub>N<sub>2</sub>O<sub>3</sub>

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Extracted from

Scheme 2

Chemical Information

Calculated using the Chemistry Development Kit 2.12

Property Name	Property Value
Molecular Formula	C₁₇H₁₂N₂O₃
Molecular Weight	292.29 g/mol
Exact Mass	292.0848 Da
InChI	InChI=1S/C17H12N2O3/c20-14(12-7-3-1-4-8-12)11-15(21)17-18-16(19-22-17)13-9-5-2-6-10-13/h1-10H,11H2
InChIKey	MTJPVIWGVOCHDK-UHFFFAOYSA-N
SMILES	C1=CC=C(C=C1)C(=O)CC(=O)C2=NC(=NO2)C3=CC=CC=C3
Number of Atoms	34
Number of H-Bond Acceptors	3
Number of H-Bond Donors	0
Atoms in the Largest π-System	13
XLogP	2.5

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