6-Iodo-2-(3-nitrophenyl)imidazo[1,2-a]pyridine - ≥98% , CAS No.865657-80-3

CAS: 865657-80-3 Cat. No.: I1243540 Molecular Weight: 365.13 PubChem CID: 1474384

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC(=C1)[N+](=O)[O-])C2=CN3C=C(C=CC3=N2)I
• IUPAC Name: 6-iodo-2-(3-nitrophenyl)imidazo[1,2-a]pyridine
• InChIKey: CLRYLXAWKMAGPK-UHFFFAOYSA-N
• INCHI: 1S/C13H8IN3O2/c14-10-4-5-13-15-12(8-16(13)7-10)9-2-1-3-11(6-9)17(18)19/h1-8H
• Isomeric SMILES: C1=CC(=CC(=C1)[N+](=O)[O-])C2=CN3C=C(C=CC3=N2)I
• PubChem CID: 1474384
• Molecular Weight: 365.13

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: Imidazo[1,2-a]pyridines Imidazopyridines Nitrobenzenes Nitroaromatic compounds N-substituted imidazoles Aryl iodides Pyridines and derivatives Heteroaromatic compounds Organic oxoazanium compounds Azacyclic compounds Propargyl-type 1,3-dipolar organic compounds Organonitrogen compounds Organoiodides Organic oxides Hydrocarbon derivatives Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 5-phenylimidazole - 4-phenylimidazole - Imidazopyridine - Nitrobenzene - Imidazo[1,2-a]pyridine - Nitroaromatic compound - Aryl halide - Aryl iodide - Monocyclic benzene moiety - N-substituted imidazole - Pyridine - Benzenoid - Heteroaromatic compound - Organic nitro compound - C-nitro compound - Allyl-type 1,3-dipolar organic compound - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Hydrocarbon derivative - Organohalogen compound - Organic oxygen compound - Organoiodide - Organonitrogen compound - Organopnictogen compound - Organic oxide - Organic nitrogen compound - 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: 365.130 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 364.966 Da
• Monoisotopic Mass: 364.966 Da
• Topological Polar Surface Area: 63.100 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 349.000
• 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