2-[(2,5-Dichlorophenyl)amino]acetohydrazide , CAS No.89981-86-2

CAS: 89981-86-2 Cat. No.: D949425 PubChem CID: 7060849

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

Sonrisas canónicas

C1=CC(=C(C=C1Cl)NCC(=O)NN)Cl

IUPAC Name

2-(2,5-dichloroanilino)acetohydrazide

InChIKey

NOLAEIUIWXMNPW-UHFFFAOYSA-N

INCHI

1S/C8H9Cl2N3O/c9-5-1-2-6(10)7(3-5)12-4-8(14)13-11/h1-3,12H,4,11H2,(H,13,14)

Isómeros SMILES

C1=CC(=C(C=C1Cl)NCC(=O)NN)Cl

PubChem CID

7060849

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives
• Direct Parent: Alpha amino acids and derivatives
• Alternative Parents: Phenylalkylamines Dichlorobenzenes Aniline and substituted anilines Secondary alkylarylamines Aryl chlorides Carboxylic acid hydrazides Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - 1,4-dichlorobenzene - Phenylalkylamine - Aniline or substituted anilines - Chlorobenzene - Halobenzene - Secondary aliphatic/aromatic amine - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Carboxylic acid hydrazide - Secondary amine - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Amine - Organic oxygen compound - Organic nitrogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
• 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

Propiedades químicas y físicas

• Peso molecular: 234.080 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 233.012 Da
• Monoisotopic Mass: 233.012 Da
• Topological Polar Surface Area: 67.200 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 203.000
• 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