N-(2-chloroacetyl)-3-oxobutanamide , CAS No.82437-53-4

CAS: 82437-53-4 Cat. No.: N1029127 Molecular Weight: 177.59 PubChem CID: 2768707

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(=O)CC(=O)NC(=O)CCl
• IUPAC Name: N-(2-chloroacetyl)-3-oxobutanamide
• InChIKey: CXMKTWWKRRUSLH-UHFFFAOYSA-N
• INCHI: 1S/C6H8ClNO3/c1-4(9)2-5(10)8-6(11)3-7/h2-3H2,1H3,(H,8,10,11)
• Isomeric SMILES: CC(=O)CC(=O)NC(=O)CCl
• PubChem CID: 2768707
• Molecular Weight: 177.59

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Fatty amides

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty amides
• Intermediate Tree Nodes: Not available
• Direct Parent: N-acyl amines
• Alternative Parents: 1,3-dicarbonyl compounds N-unsubstituted carboxylic acid imides Dicarboximides Ketones Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: N-acyl-amine - 1,3-dicarbonyl compound - Carboxylic acid imide - Dicarboximide - Carboxylic acid imide, n-unsubstituted - Ketone - Carboxylic acid derivative - Alkyl chloride - Organonitrogen compound - Organochloride - Organohalogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Alkyl halide - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as n-acyl amines. These are compounds containing a fatty acid moiety linked to an amine group through an ester linkage.
• 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: 177.580 g/mol
• XLogP3: -0.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 177.019 Da
• Monoisotopic Mass: 177.019 Da
• Topological Polar Surface Area: 63.200 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 190.000
• 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