2,5-Dibromo-1-(ethoxymethyl)-4-nitro-1H-imidazole - ≥98% , CAS No.1100750-08-0

CAS: 1100750-08-0 Cat. No.: D979617 PubChem CID: 25209329

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCOCN1C(=C(N=C1Br)[N+](=O)[O-])Br
• IUPAC Name: 2,5-dibromo-1-(ethoxymethyl)-4-nitroimidazole
• InChIKey: DFJNKJZKXKSDBF-UHFFFAOYSA-N
• INCHI: 1S/C6H7Br2N3O3/c1-2-14-3-10-4(7)5(11(12)13)9-6(10)8/h2-3H2,1H3
• Isomeric SMILES: CCOCN1C(=C(N=C1Br)[N+](=O)[O-])Br
• PubChem CID: 25209329

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: Nitroaromatic compounds Nitroimidazoles Aryl bromides Imidolactams N-substituted imidazoles Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxoazanium compounds Organooxygen compounds Organic oxides Organic salts Hydrocarbon derivatives Organobromides Organonitrogen compounds Organic cations
• 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 - Organonitrogen compound - Organobromide - Organohalogen compound - Organic salt - Organic nitrogen compound - Organooxygen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic cation - 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: 328.950 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 328.883 Da
• Monoisotopic Mass: 326.885 Da
• Topological Polar Surface Area: 72.900 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 213.000
• 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