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The Groebke–Blackburn–Bienaymé reaction in its maturity: innovation and improvements since its 21st birthday (2019–2023)

Cristina Martini, Muhammad Idham Darussalam Mardjan and Andrea Basso

Beilstein J. Org. Chem. 2024, 20, 1839–1879. https://doi.org/10.3762/bjoc.20.162

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Chemical structure C<sub>17</sub>H<sub>18</sub>BrN<sub>3</sub>

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Extracted from

Scheme 9

Chemical Information

Calculated using the Chemistry Development Kit 2.12

Property Name	Property Value
Molecular Formula	C₁₇H₁₈BrN₃
Molecular Weight	344.25 g/mol
Exact Mass	343.0684 Da
InChI	InChI=1S/C17H18BrN3/c1-17(2,3)20-16-15(12-7-5-4-6-8-12)19-14-10-9-13(18)11-21(14)16/h4-11,20H,1-3H3
InChIKey	YYBGHVGMCMGUER-UHFFFAOYSA-N
SMILES	CC(C)(C)NC1=C(C2=CC=CC=C2)N=C3C=CC(=CN31)Br
Number of Atoms	39
Number of H-Bond Acceptors	3
Number of H-Bond Donors	1
Atoms in the Largest π-System	16
XLogP	4.5

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