3-(4-chlorophenyl)-1-(4-toluidino)-1H-pyrrole-2,5-dione , CAS No.271254-69-4

CAS: 271254-69-4 Cat. No.: C1303120 Peso molecular: 312.76 PubChem CID: 5094315

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: CC1=CC=C(C=C1)NN2C(=O)C=C(C2=O)C3=CC=C(C=C3)Cl
• IUPAC Name: 3-(4-chlorophenyl)-1-(4-methylanilino)pyrrole-2,5-dione
• InChIKey: ONPUYTXDZFOYJX-UHFFFAOYSA-N
• INCHI: 1S/C17H13ClN2O2/c1-11-2-8-14(9-3-11)19-20-16(21)10-15(17(20)22)12-4-6-13(18)7-5-12/h2-10,19H,1H3
• Isómeros SMILES: CC1=CC=C(C=C1)NN2C(=O)C=C(C2=O)C3=CC=C(C=C3)Cl
• PubChem CID: 5094315
• Peso molecular: 312.76

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Phenylhydrazines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Phenylhydrazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylhydrazines
• Alternative Parents: Toluenes Maleimides Chlorobenzenes Aryl chlorides Pyrrolines Dicarboximides Carboxylic acid hydrazides Azacyclic compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylhydrazine - Chlorobenzene - Halobenzene - Maleimide - Toluene - Aryl chloride - Aryl halide - Dicarboximide - Pyrroline - Carboxylic acid hydrazide - Azacycle - Carboxylic acid derivative - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylhydrazines. These are compounds containing a phenylhydrazide moiety, which consists of a hydrazide substituent attached to a phenyl 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

Propiedades químicas y físicas

• Peso molecular: 312.700 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 312.067 Da
• Monoisotopic Mass: 312.067 Da
• Topological Polar Surface Area: 49.400 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 475.000
• 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