Structure

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

CAS
67400-25-3
Catalog Number
ACM67400253
Category
Bromine Series
Molecular Weight
242.03
Molecular Formula
C7H4BrN3O2

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Specification

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
Canonical 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
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.

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.

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