2-Bromo-1-methyl-1H-imidazole-4,5-dicarbonitrile - ≥98% , CAS No.115905-43-6

CAS: 115905-43-6 Cat. No.: B189838 Molecular Weight: 211.02

GRADE & PURITY ≥98%

Synonyms

2-Bromo-1-methyl-1H-imidazole-4,5-dicarbonitrile|115905-43-6|2-bromo-1-methylimidazole-4,5-dicarbonitrile|2-Bromo-4,5-dicyano-1-methylimidazole|2-bromo-4,5-dicyano-1-methyl-1H-imidazole|1H-Imidazole-4,5-dicarbonitrile,2-bromo-1-methyl-|DTXSID30381293|AMY2

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

2-Bromo-1-methyl-1H-imidazole-4, 5-dicarbonitrile | 115905-43-6 | 2-bromo-1-methylimidazole-4, 5-dicarbonitrile | 2-Bromo-4, 5-dicyano-1-methylimidazole | 2-bromo-4, 5-dicyano-1-methyl-1H-imidazole | 1H-Imidazole-4, 5-dicarbonitrile, 2-bromo-1-methyl- | DTXSID30381293 | AMY2

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CN1C(=C(N=C1Br)C#N)C#N
• IUPAC Name: 2-bromo-1-methylimidazole-4,5-dicarbonitrile
• InChIKey: ROALCCYWMDMWON-UHFFFAOYSA-N
• INCHI: 1S/C6H3BrN4/c1-11-5(3-9)4(2-8)10-6(11)7/h1H3
• Isomeric SMILES: CN1C(=C(N=C1Br)C#N)C#N
• Molecular Weight: 211.02
• Reaxy-Rn: 4744475
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4744475&ln=

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: N-substituted imidazoles Aryl bromides Heteroaromatic compounds Nitriles Azacyclic compounds Organopnictogen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1,2,4,5-tetrasubstituted imidazole - N-substituted imidazole - Aryl halide - Aryl bromide - Heteroaromatic compound - Azacycle - Nitrile - Carbonitrile - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Organobromide - Organohalogen compound - 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: 211.020 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 209.954 Da
• Monoisotopic Mass: 209.954 Da
• Topological Polar Surface Area: 65.400 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 246.000
• 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