5-bromo-1,2-dimethyl-4-nitro-1H-imidazole - ≥97% , CAS No.21117-52-2

CAS: 21117-52-2 Cat. No.: B1350913 Molecular Weight: 220.02 EC Number: 857-972-1

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: CC1=NC(=C(N1C)Br)[N+](=O)[O-]
• IUPAC Name: 5-bromo-1,2-dimethyl-4-nitroimidazole
• InChIKey: DDNLLYFCHCFJAZ-UHFFFAOYSA-N
• INCHI: 1S/C5H6BrN3O2/c1-3-7-5(9(10)11)4(6)8(3)2/h1-2H3
• Molecular Weight: 220.02

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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 Imidolactams Aryl bromides Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1,2,4,5-tetrasubstituted imidazole - Nitroaromatic compound - Nitroimidazole - Aryl bromide - Aryl halide - N-substituted imidazole - Imidolactam - Heteroaromatic compound - C-nitro compound - Organic nitro compound - Azacycle - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organobromide - Organonitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Aromatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 220.020 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 218.964 Da
• Monoisotopic Mass: 218.964 Da
• Topological Polar Surface Area: 63.600 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 172.000
• 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