(3E)-2-(morpholin-4-yl)-4-phenylbut-3-enenitrile , CAS No.101132-14-3

CAS: 101132-14-3 Cat. No.: E1324791 Peso molecular: 228.29 PubChem CID: 5331212

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1COCCN1C(C=CC2=CC=CC=C2)C#N
• IUPAC Name: (E)-2-morpholin-4-yl-4-phenylbut-3-enenitrile
• InChIKey: JMNIJLJLTJRWIM-VOTSOKGWSA-N
• INCHI: 1S/C14H16N2O/c15-12-14(16-8-10-17-11-9-16)7-6-13-4-2-1-3-5-13/h1-7,14H,8-11H2/b7-6+
• Isómeros SMILES: C1COCCN1C(/C=C/C2=CC=CC=C2)C#N
• PubChem CID: 5331212
• Peso molecular: 228.29

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Styrenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Styrenes
• Alternative Parents: Morpholines Trialkylamines Alpha-aminonitriles Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Styrene - Morpholine - Oxazinane - Alpha-aminonitrile - Tertiary amine - Tertiary aliphatic amine - Dialkyl ether - Ether - Carbonitrile - Nitrile - Oxacycle - Organoheterocyclic compound - Azacycle - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organic nitrogen compound - Amine - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety.
• 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: 228.290 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 228.126 Da
• Monoisotopic Mass: 228.126 Da
• Topological Polar Surface Area: 36.300 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 293.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1