2,4-Dibromo-1-methyl-5-nitro-1H-imidazole , CAS No.162759-90-2

CAS: 162759-90-2 Cat. No.: D964658 Peso molecular: 284.890

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CN1C(=C(N=C1Br)Br)[N+](=O)[O-]
• IUPAC Name: 2,4-dibromo-1-methyl-5-nitroimidazole
• InChIKey: XEJACQVJEGDLEY-UHFFFAOYSA-N
• INCHI: 1S/C4H3Br2N3O2/c1-8-3(9(10)11)2(5)7-4(8)6/h1H3
• Peso molecular: 284.890

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Azoles
      • Subclass Imidazoles
        • Level5 Substituted imidazoles
          • Level6 Tetrasubstituted imidazoles
            • Level7 1,2,4,5-tetrasubstituted imidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azoles
• Subclass: Imidazoles
• Intermediate Tree Nodes: Substituted imidazoles - Tetrasubstituted imidazoles
• Direct Parent: 1,2,4,5-tetrasubstituted imidazoles
• Alternative Parents: Nitroimidazoles Nitroaromatic compounds N-substituted imidazoles Aryl bromides Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organonitrogen compounds Organobromides Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1,2,4,5-tetrasubstituted imidazole - Nitroaromatic compound - Nitroimidazole - Aryl bromide - Aryl halide - N-substituted imidazole - Heteroaromatic compound - Organic nitro compound - C-nitro compound - Azacycle - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organobromide - Organohalogen compound - Organic nitrogen compound - Organic salt - Organonitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic cation - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 1,2,4,5-tetrasubstituted imidazoles. These are imidazoles in which the imidazole ring is substituted at for positions 1,2,4, and 5.
• 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

Propiedades químicas y físicas

• Peso molecular: 284.890 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 284.857 Da
• Monoisotopic Mass: 282.859 Da
• Topological Polar Surface Area: 63.600 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 173.000
• 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