1H-Pyrrole, 2,5-dihydro-1-methyl-3-phenyl-, ethanedioate , CAS No.97382-81-5

CAS: 97382-81-5 Cat. No.: H946635 Peso molecular: 249.260

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CN1CC=C(C1)C2=CC=CC=C2.C(=O)(C(=O)O)O
• IUPAC Name: 1-methyl-3-phenyl-2,5-dihydropyrrole;oxalic acid
• InChIKey: VYQKXQPLCXJIGU-UHFFFAOYSA-N
• INCHI: 1S/C11H13N.C2H2O4/c1-12-8-7-11(9-12)10-5-3-2-4-6-10;3-1(4)2(5)6/h2-7H,8-9H2,1H3;(H,3,4)(H,5,6)
• Peso molecular: 249.260

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Dicarboxylic acids and derivatives Pyrrolines Trialkylamines Carboxylic acids Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Not available
• Substituents: Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Pyrroline - Tertiary amine - Tertiary aliphatic amine - Carboxylic acid derivative - Carboxylic acid - Azacycle - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Amine - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Carbonyl group - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• 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: 249.260 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 249.1 Da
• Monoisotopic Mass: 249.1 Da
• Topological Polar Surface Area: 77.800 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 249.000
• 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: 2

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