N-(3,5-Dichlorophenyl)-succinamide , CAS No.53219-95-7

CAS: 53219-95-7 Cat. No.: N1061518 Molecular Weight: 262.09 PubChem CID: 171256

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=C(C=C(C=C1Cl)Cl)NC(=O)CCC(=O)O
• IUPAC Name: 4-(3,5-dichloroanilino)-4-oxobutanoic acid
• InChIKey: AKKPXGYDZXXJLI-UHFFFAOYSA-N
• INCHI: 1S/C10H9Cl2NO3/c11-6-3-7(12)5-8(4-6)13-9(14)1-2-10(15)16/h3-5H,1-2H2,(H,13,14)(H,15,16)
• Isomeric SMILES: C1=C(C=C(C=C1Cl)Cl)NC(=O)CCC(=O)O
• PubChem CID: 171256
• Molecular Weight: 262.09

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Anilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Anilides
• Alternative Parents: N-arylamides Dichlorobenzenes Fatty amides Aryl chlorides Secondary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Anilide - 1,3-dichlorobenzene - N-arylamide - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Fatty acyl - Fatty amide - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Organohalogen compound - Organochloride - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution.
• 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: 262.089 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 260.996 Da
• Monoisotopic Mass: 260.996 Da
• Topological Polar Surface Area: 66.400 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 263.000
• 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