2-(4-Bromophenyl)-6-nitroimidazo[1,2-a]pyridine , CAS No.118000-56-9

CAS: 118000-56-9 Cat. No.: B1048121 Molecular Weight: 318.13 PubChem CID: 901007

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1C2=CN3C=C(C=CC3=N2)[N+](=O)[O-])Br
• IUPAC Name: 2-(4-bromophenyl)-6-nitroimidazo[1,2-a]pyridine
• InChIKey: OYPAQDHUSQPOCF-UHFFFAOYSA-N
• INCHI: 1S/C13H8BrN3O2/c14-10-3-1-9(2-4-10)12-8-16-7-11(17(18)19)5-6-13(16)15-12/h1-8H
• Isomeric SMILES: C1=CC(=CC=C1C2=CN3C=C(C=CC3=N2)[N+](=O)[O-])Br
• PubChem CID: 901007
• Molecular Weight: 318.13

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Imidazoles
        • Level5 Substituted imidazoles
          • Level6 Phenylimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Imidazoles
• Intermediate Tree Nodes: Substituted imidazoles
• Direct Parent: Phenylimidazoles
• Alternative Parents: Imidazopyridines Imidazo[1,2-a]pyridines Nitroaromatic compounds Bromobenzenes Pyridines and derivatives Aryl bromides N-substituted imidazoles Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxoazanium compounds Hydrocarbon derivatives Organic oxides Organobromides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 5-phenylimidazole - 4-phenylimidazole - Imidazopyridine - Imidazo[1,2-a]pyridine - Nitroaromatic compound - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - N-substituted imidazole - Pyridine - Benzenoid - Heteroaromatic compound - Organic nitro compound - C-nitro compound - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organohalogen compound - Organic nitrogen compound - Organobromide - Organonitrogen compound - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylimidazoles. These are polycyclic aromatic compounds containing a benzene ring linked to an imidazole ring through a CC or CN bond.
• 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: 318.120 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 316.98 Da
• Monoisotopic Mass: 316.98 Da
• Topological Polar Surface Area: 63.100 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 341.000
• 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