552331-49-4 Purity
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Specification
The molecular formula of 3-Bromo-5-nitro-1H-indole is C8H5BrN2O2.
The molecular weight of 3-Bromo-5-nitro-1H-indole is 241.04 g/mol.
The IUPAC name of 3-Bromo-5-nitro-1H-indole is 3-bromo-5-nitro-1H-indole.
The InChIKey of 3-Bromo-5-nitro-1H-indole is LBTWTOYAMQQAKO-UHFFFAOYSA-N.
The canonical SMILES of 3-Bromo-5-nitro-1H-indole is C1=CC2=C(C=C1[N+](=O)[O-])C(=CN2)Br.
The CAS number of 3-Bromo-5-nitro-1H-indole is 525593-33-3.
There is 1 hydrogen bond donor count in 3-Bromo-5-nitro-1H-indole.
The XLogP3-AA value of 3-Bromo-5-nitro-1H-indole is 2.6.
There are 2 hydrogen bond acceptor counts in 3-Bromo-5-nitro-1H-indole.
Yes, the compound is canonicalized.
Reference: [1] ACS Medicinal Chemistry Letters, 2017, vol. 8, # 12, p. 1258 - 1263
Reference: [1] Patent: CN105753841, 2016, A, . Location in patent: Paragraph 0107; 0108; 0109; 0110; 0111; 0112
Reference: [1]ACS Medicinal Chemistry Letters,2017,vol. 8,p. 1258 - 1263
Reference: [1] Patent: WO2016/89977, 2016, A1, . Location in patent: Paragraph 00193
Reference: [1]European Journal of Medicinal Chemistry,1986,vol. 21,p. 359 - 362
Reference: [1]Patent: WO2019/222173,2019,A1 .Location in patent: Page/Page column 53
* For details of the synthesis route, please refer to the original source to ensure accuracy.