N-(6-chloro-3-nitropyridin-2-yl)acetamide - ≥97% , CAS No.139086-97-8

CAS: 139086-97-8 Cat. No.: N1048251 Molecular Weight: 215.590

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(=O)NC1=C(C=CC(=N1)Cl)[N+](=O)[O-]
• IUPAC Name: N-(6-chloro-3-nitropyridin-2-yl)acetamide
• InChIKey: TWNSKFDHCYKQJL-UHFFFAOYSA-N
• INCHI: 1S/C7H6ClN3O3/c1-4(12)9-7-5(11(13)14)2-3-6(8)10-7/h2-3H,1H3,(H,9,10,12)
• Molecular Weight: 215.590

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass N-arylamides

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: N-arylamides
• Intermediate Tree Nodes: Not available
• Direct Parent: N-acetylarylamines
• Alternative Parents: Nitroaromatic compounds 2-halopyridines Aryl chlorides Imidolactams Acetamides Heteroaromatic compounds Secondary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides Organic zwitterions Organochlorides Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-acetylarylamine - Nitroaromatic compound - 2-halopyridine - Aryl chloride - Aryl halide - Pyridine - Imidolactam - Heteroaromatic compound - Acetamide - Carboxamide group - C-nitro compound - Organic nitro compound - Secondary carboxylic acid amide - Carboxylic acid derivative - Organic oxoazanium - Azacycle - Organoheterocyclic compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organochloride - Organic oxygen compound - Organohalogen compound - Organooxygen compound - Organopnictogen compound - Carbonyl group - Organic zwitterion - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-acetylarylamines. These are acetamides where one or more amide hydrogens is substituted by an aryl 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: 215.590 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 215.01 Da
• Monoisotopic Mass: 215.01 Da
• Topological Polar Surface Area: 87.800 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 243.000
• 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