1-(2,6-dichlorobenzyl)-3-nitro-5-(trifluoromethyl)-2(1H)-pyridinone , CAS No.339009-22-2

CAS: 339009-22-2 Cat. No.: D973835 Molecular Weight: 367.11 PubChem CID: 1483043

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C(=C1)Cl)CN2C=C(C=C(C2=O)[N+](=O)[O-])C(F)(F)F)Cl
• IUPAC Name: 1-[(2,6-dichlorophenyl)methyl]-3-nitro-5-(trifluoromethyl)pyridin-2-one
• InChIKey: LTYDTUSBEKFFJD-UHFFFAOYSA-N
• INCHI: 1S/C13H7Cl2F3N2O3/c14-9-2-1-3-10(15)8(9)6-19-5-7(13(16,17)18)4-11(12(19)21)20(22)23/h1-5H,6H2
• Isomeric SMILES: C1=CC(=C(C(=C1)Cl)CN2C=C(C=C(C2=O)[N+](=O)[O-])C(F)(F)F)Cl
• PubChem CID: 1483043
• Molecular Weight: 367.11

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Halobenzenes
        • Level5 Chlorobenzenes
          • Level6 Dichlorobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Chlorobenzenes
• Direct Parent: Dichlorobenzenes
• Alternative Parents: Nitroaromatic compounds Pyridinones Dihydropyridines Aryl chlorides Heteroaromatic compounds Lactams Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxoazanium compounds Organic oxides Organochlorides Hydrocarbon derivatives Organofluorides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitroaromatic compound - 1,3-dichlorobenzene - Dihydropyridine - Pyridinone - Aryl chloride - Aryl halide - Hydropyridine - Pyridine - Heteroaromatic compound - Lactam - C-nitro compound - Organic nitro compound - Allyl-type 1,3-dipolar organic compound - Organoheterocyclic compound - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organooxygen compound - Organochloride - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dichlorobenzenes. These are compounds containing a benzene with exactly two chlorine atoms attached to it.
• 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: 367.100 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 365.979 Da
• Monoisotopic Mass: 365.979 Da
• Topological Polar Surface Area: 66.100 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 562.000
• 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