2-Phenacylpropanedinitrile , CAS No.P668311

CAS: P668311 Cat. No.: P668311 Summenformel: C₁₁H₈N₂O Molekulargewicht: 184.19 PubChem CID: 569469

Storage

Room temperature

Spezifikationen

Storage

Room temperature

Produkteigenschaften

ALogP

1.2

Namen und Kennungen

Kanonisches Lächeln

C1=CC=C(C=C1)C(=O)CC(C#N)C#N

IUPAC Name

2-phenacylpropanedinitrile

InChIKey

BLBGMYNEAJGTIY-UHFFFAOYSA-N

INCHI

1S/C11H8N2O/c12-7-9(8-13)6-11(14)10-4-2-1-3-5-10/h1-5,9H,6H2

Isomere SMILES

C1=CC=C(C=C1)C(=O)CC(C#N)C#N

PubChem CID

569469

Molekulargewicht

184.19

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Klasse Organooxygen compounds
      • Subclass Carbonyl compounds
        • Ebene5 Ketones
          • Ebene6 Aryl ketones
            • Ebene7 Phenylketones
              • Ebene8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Klasse: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Butyrophenones Benzoyl derivatives Aryl alkyl ketones Nitriles Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Butyrophenone - Aryl alkyl ketone - Benzoyl - Benzenoid - Monocyclic benzene moiety - Nitrile - Carbonitrile - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and 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

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PLAUR Tchem Urokinase plasminogen activator surface receptor (1 Activities)

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Chemische und physikalische Eigenschaften

• Molekulargewicht: 184.190 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 184.064 Da
• Monoisotopic Mass: 184.064 Da
• Topological Polar Surface Area: 64.700 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 282.000
• 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