Ectylurea , CAS No.95-04-5

CAS: 95-04-5 Cat. No.: E1329170 Summenformel: C₇H₁₂N₂O₂ Molekulargewicht: 156.18 EG-Nummer: 202-386-8

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Specifications

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Namen und Kennungen

• Kanonisches Lächeln: CC/C(=C/C)/C(=O)NC(=O)N
• IUPAC Name: (Z)-N-carbamoyl-2-ethylbut-2-enamide
• InChIKey: QCUPYFTWJOZAOB-HYXAFXHYSA-N
• INCHI: 1S/C7H12N2O2/c1-3-5(4-2)6(10)9-7(8)11/h3H,4H2,1-2H3,(H3,8,9,10,11)/b5-3-
• Molekulargewicht: 156.18

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Klasse Organic carbonic acids and derivatives
      • Subclass Ureas
        • Ebene5 Ureides
          • Ebene6 N-acyl ureas

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Klasse: Organic carbonic acids and derivatives
• Subclass: Ureas
• Intermediate Tree Nodes: Ureides
• Direct Parent: N-acyl ureas
• Alternative Parents: N-acyl amines Dicarboximides Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: N-acyl urea - N-acyl-amine - Dicarboximide - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aliphatic acyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as n-acyl ureas. These are compounds containing an urea bearing a N-acyl 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 156.180 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 156.09 Da
• Monoisotopic Mass: 156.09 Da
• Topological Polar Surface Area: 72.200 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 197.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1