2-bromo-7-nitro-5H-pyrrolo[2,3-b]pyrazine - ≥97% , CAS No.1416740-16-3

CAS: 1416740-16-3 Cat. No.: B1335851 Molecular Weight: 243.02 PubChem CID: 86675704

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=C(C2=NC(=CN=C2N1)Br)[N+](=O)[O-]
• IUPAC Name: 2-bromo-7-nitro-5H-pyrrolo[2,3-b]pyrazine
• InChIKey: VQKDSESFZOLVBL-UHFFFAOYSA-N
• INCHI: 1S/C6H3BrN4O2/c7-4-2-9-6-5(10-4)3(1-8-6)11(12)13/h1-2H,(H,8,9)
• Isomeric SMILES: C1=C(C2=NC(=CN=C2N1)Br)[N+](=O)[O-]
• PubChem CID: 86675704
• Molecular Weight: 243.02

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolopyrazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolopyrazines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrrolopyrazines
• Alternative Parents: Nitroaromatic compounds Substituted pyrroles Pyrazines Aryl bromides Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organonitrogen compounds Organobromides Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrrolopyrazine - Nitroaromatic compound - Aryl bromide - Aryl halide - Pyrazine - Substituted pyrrole - Heteroaromatic compound - Pyrrole - C-nitro compound - Organic nitro compound - Organic oxoazanium - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organic zwitterion - Organic salt - Organonitrogen compound - Organobromide - Hydrocarbon derivative - Organohalogen compound - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrrolopyrazines. These are compounds containing a pyrrolopyrazine moiety, which consists of a pyrrole ring fused to a pyrazine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Pyrazine is a 6-membered ring consisting of six carbon atoms and two nitrogen centers at ring positions 1 and 4.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 243.020 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 241.944 Da
• Monoisotopic Mass: 241.944 Da
• Topological Polar Surface Area: 87.400 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 221.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1