3-Bromo-5-nitro-1H-indole

• CAS: 67400-25-3
• Catalog Number: ACM67400253
• Category: Bromine Series
• Molecular Weight: 242.03
• Molecular Formula: C₇H₄BrN₃O₂
• Synonyms: 3-bromo-5-nitro-1H-indazole, 5-Nitro-3-bromoindazole, 67400-25-3, 3-bromo-5-nitroindazole, SBB054658, AG-G-54837, PubChem20224, 5-nitro-3-bromo-indazole, SureCN254651, KSC497G0J, 3-Bromo-5-nitro(1H)indazole, 3-bromo-5-nitro-2H-indazole, AC1LD136, CTK3J7304, 1H-indazole, 3-bromo-5-nitro-, MolPort-001-757-520, ANW-49678, RW2884, ZINC08729914, AKOS005072344
• IUPAC Name: 3-bromo-5-nitro-2H-indazole
• SMILES: C1=CC2=NNC(=C2C=C1[N+](=O)[O-])Br
• InChI Key: SYTGRKBQTUKOAI-UHFFFAOYSA-N
• Boiling Point: 257ºC at 760 mmHg
• Melting Point: 227-229ºC
• Flash Point: 109.2ºC
• Density: 1.965g/cm³
• Exact Mass: 240.94900
• Hazard Statements: Xi
• H-Bond Acceptor: 3
• H-Bond Donor: 1

Custom Q&A

What is the molecular formula of 3-Bromo-5-nitro-1H-indole?

The molecular formula of 3-Bromo-5-nitro-1H-indole is C8H5BrN2O2.

What is the molecular weight of 3-Bromo-5-nitro-1H-indole?

The molecular weight of 3-Bromo-5-nitro-1H-indole is 241.04 g/mol.

What is the IUPAC name of 3-Bromo-5-nitro-1H-indole?

The IUPAC name of 3-Bromo-5-nitro-1H-indole is 3-bromo-5-nitro-1H-indole.

What is the InChIKey of 3-Bromo-5-nitro-1H-indole?

The InChIKey of 3-Bromo-5-nitro-1H-indole is LBTWTOYAMQQAKO-UHFFFAOYSA-N.

What is the canonical SMILES of 3-Bromo-5-nitro-1H-indole?

The canonical SMILES of 3-Bromo-5-nitro-1H-indole is C1=CC2=C(C=C1[N+](=O)[O-])C(=CN2)Br.

What is the CAS number of 3-Bromo-5-nitro-1H-indole?

The CAS number of 3-Bromo-5-nitro-1H-indole is 525593-33-3.

How many hydrogen bond donor counts are there in 3-Bromo-5-nitro-1H-indole?

There is 1 hydrogen bond donor count in 3-Bromo-5-nitro-1H-indole.

What is the XLogP3-AA value of 3-Bromo-5-nitro-1H-indole?

The XLogP3-AA value of 3-Bromo-5-nitro-1H-indole is 2.6.

How many hydrogen bond acceptor counts are there in 3-Bromo-5-nitro-1H-indole?

There are 2 hydrogen bond acceptor counts in 3-Bromo-5-nitro-1H-indole.

Is the compound canonicalized?

Yes, the compound is canonicalized.

Synthetic Use

Upstream Synthesis Route 1

• 5401-94-5

• 67400-25-3

Reference: [1] ACS Medicinal Chemistry Letters, 2017, vol. 8, # 12, p. 1258 - 1263

Upstream Synthesis Route 2

• 2942-42-9

• 67400-25-3

Reference: [1] Patent: CN105753841, 2016, A, . Location in patent: Paragraph 0107; 0108; 0109; 0110; 0111; 0112

Upstream Synthesis Route 3

• 5401-94-5

• 67400-25-3

Reference: [1]ACS Medicinal Chemistry Letters,2017,vol. 8,p. 1258 - 1263

Downstream Synthesis Route 1

• 67400-25-3

• 478837-59-1

Reference: [1] Patent: WO2016/89977, 2016, A1, . Location in patent: Paragraph 00193

Downstream Synthesis Route 2

• 67400-25-3
• 104-12-1

• 105126-49-6

Reference: [1]European Journal of Medicinal Chemistry,1986,vol. 21,p. 359 - 362

Downstream Synthesis Route 3

• 67400-25-3

• 478837-59-1

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.