N-(4,6-dimethylpyridin-2-yl)-3-oxobutanamide - ≥97% , CAS No.23600-26-2

CAS: 23600-26-2 Cat. No.: N994790 Molecular Weight: 206.24 PubChem CID: 1475988

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1=CC(=NC(=C1)NC(=O)CC(=O)C)C
• IUPAC Name: N-(4,6-dimethylpyridin-2-yl)-3-oxobutanamide
• InChIKey: DWUCRBUEUQUXDH-UHFFFAOYSA-N
• INCHI: 1S/C11H14N2O2/c1-7-4-8(2)12-10(5-7)13-11(15)6-9(3)14/h4-5H,6H2,1-3H3,(H,12,13,15)
• Isomeric SMILES: CC1=CC(=NC(=C1)NC(=O)CC(=O)C)C
• PubChem CID: 1475988
• Molecular Weight: 206.24

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-arylamides
• Alternative Parents: Methylpyridines Imidolactams Fatty amides 1,3-dicarbonyl compounds Heteroaromatic compounds Secondary carboxylic acid amides Ketones Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-arylamide - Methylpyridine - Fatty amide - Pyridine - 1,3-dicarbonyl compound - Imidolactam - Fatty acyl - Heteroaromatic compound - Secondary carboxylic acid amide - Ketone - Carboxamide group - Organoheterocyclic compound - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organic oxygen compound - Carbonyl group - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-arylamides. These are organic compounds that contain a carboxamide group that is N-linked to a aryl group. They have the generic structure RC(=O)N(R')H, R = organyl group and R'= 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: 206.240 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 206.106 Da
• Monoisotopic Mass: 206.106 Da
• Topological Polar Surface Area: 59.100 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 253.000
• 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