2，2，2-Trichloro-1-(1-methyl-4-nitro-1H-imidazol-2-yl)ethanone - ≥95% , CAS No.120095-64-9

CAS: 120095-64-9 Cat. No.: T710061 Molecular Weight: 272.5 PubChem CID: 7015471

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CN1C=C(N=C1C(=O)C(Cl)(Cl)Cl)[N+](=O)[O-]
• IUPAC Name: 2,2,2-trichloro-1-(1-methyl-4-nitroimidazol-2-yl)ethanone
• InChIKey: INKVZBLTZFTRTH-UHFFFAOYSA-N
• INCHI: 1S/C6H4Cl3N3O3/c1-11-2-3(12(14)15)10-5(11)4(13)6(7,8)9/h2H,1H3
• Isomeric SMILES: CN1C=C(N=C1C(=O)C(Cl)(Cl)Cl)[N+](=O)[O-]
• Alternate CAS: 120095-64-9
• PubChem CID: 7015471
• Molecular Weight: 272.5

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Imidazoles
• Intermediate Tree Nodes: Substituted imidazoles
• Direct Parent: Nitroimidazoles
• Alternative Parents: 1,2,4-trisubstituted imidazoles Aryl alkyl ketones Nitroaromatic compounds Imidolactams N-substituted imidazoles Alpha-chloroketones Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxoazanium compounds Organochlorides Alkyl chlorides Organonitrogen compounds Hydrocarbon derivatives Organopnictogen compounds Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1,2,4-trisubstituted-imidazole - Nitroimidazole - Nitroaromatic compound - Trisubstituted imidazole - Aryl ketone - Aryl alkyl ketone - N-substituted imidazole - Imidolactam - Alpha-haloketone - Alpha-chloroketone - Heteroaromatic compound - Organic nitro compound - Ketone - 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 - Alkyl halide - Organonitrogen compound - Organochloride - Organooxygen compound - Organohalogen compound - Organic nitrogen compound - Organic oxygen compound - Alkyl chloride - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitroimidazoles. These are compounds containing an imidazole ring which bears a nitro group.
• 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: 272.500 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 270.932 Da
• Monoisotopic Mass: 270.932 Da
• Topological Polar Surface Area: 80.700 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 288.000
• 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