N-(3-methyl-5-nitropyridin-2-yl)acetamide - ≥98% , CAS No.194723-21-2

CAS: 194723-21-2 Cat. No.: N957762 Molecular Weight: 195.180

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1=CC(=CN=C1NC(=O)C)[N+](=O)[O-]
• IUPAC Name: N-(3-methyl-5-nitropyridin-2-yl)acetamide
• InChIKey: DDWBNJSUMJDNKC-UHFFFAOYSA-N
• INCHI: 1S/C8H9N3O3/c1-5-3-7(11(13)14)4-9-8(5)10-6(2)12/h3-4H,1-2H3,(H,9,10,12)
• Molecular Weight: 195.180

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 Methylpyridines Imidolactams Heteroaromatic compounds Acetamides Secondary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-acetylarylamine - Nitroaromatic compound - Methylpyridine - Pyridine - Imidolactam - Acetamide - Heteroaromatic compound - Secondary carboxylic acid amide - Carboxamide group - C-nitro compound - Organic nitro compound - Carboxylic acid derivative - Organic oxoazanium - Organic 1,3-dipolar compound - Organoheterocyclic compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Azacycle - Carbonyl group - Organic zwitterion - Organooxygen compound - Organic salt - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - 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: 195.180 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 195.064 Da
• Monoisotopic Mass: 195.064 Da
• Topological Polar Surface Area: 87.800 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 238.000
• 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