Ethyl 2-iminocyclopentanecarboxylate , CAS No.63745-62-0

CAS: 63745-62-0 Cat. No.: E992783 Fórmula: C₈H₁₃NO₂ Peso molecular: 155.190

Storage

Room temperature

Specifications

Condições de armazenamento de armazenamento

Room temperature

Nomes e identificadores

Sorrisos canónicos

CCOC(=O)C1CCCC1=N

IUPAC Name

ethyl 2-iminocyclopentane-1-carboxylate

InChIKey

GNLAHSZXCWBSSU-UHFFFAOYSA-N

INCHI

1S/C8H13NO2/c1-2-11-8(10)6-4-3-5-7(6)9/h6,9H,2-5H2,1H3

Peso molecular

155.190

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Carboxylic acids and derivatives
• Subclass: Carboxylic acid derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Carboxylic acid esters
• Alternative Parents: Ketimines Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Ketimine - Carboxylic acid ester - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Imine - Carbonyl group - Aliphatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester 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

Propriedades químicas e físicas

• Peso molecular: 155.190 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 155.095 Da
• Monoisotopic Mass: 155.095 Da
• Topological Polar Surface Area: 50.200 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 177.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1