5-Amino-4,6-dibromopyridine-2-carbonitrile , CAS No.1429510-81-5

CAS: 1429510-81-5 Cat. No.: A1239963 Molecular Weight: 276.92 PubChem CID: 86686345

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1=C(N=C(C(=C1Br)N)Br)C#N
• IUPAC Name: 5-amino-4,6-dibromopyridine-2-carbonitrile
• InChIKey: WGYFZNHBISANEE-UHFFFAOYSA-N
• INCHI: 1S/C6H3Br2N3/c7-4-1-3(2-9)11-6(8)5(4)10/h1H,10H2
• Isomeric SMILES: C1=C(N=C(C(=C1Br)N)Br)C#N
• PubChem CID: 86686345
• Molecular Weight: 276.92

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Halopyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Halopyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Polyhalopyridines
• Alternative Parents: Aminopyridines and derivatives 2-halopyridines Aryl bromides Heteroaromatic compounds Nitriles Azacyclic compounds Primary amines Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Polyhalopyridine - Aminopyridine - 2-halopyridine - Aryl bromide - Aryl halide - Heteroaromatic compound - Nitrile - Carbonitrile - Azacycle - Amine - Primary amine - Organonitrogen compound - Organobromide - Organohalogen compound - Hydrocarbon derivative - Cyanide - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as polyhalopyridines. These are organic compounds containing a pyridine ring substituted at two or more positions by a halogen atom.
• 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: 276.920 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 276.867 Da
• Monoisotopic Mass: 274.869 Da
• Topological Polar Surface Area: 62.700 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 188.000
• 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