3-(4-oxopyridin-1(4H)-yl)propanenitrile , CAS No.68634-53-7

CAS: 68634-53-7 Cat. No.: O1291496 PubChem CID: 3402726

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: C1=CN(C=CC1=O)CCC#N
• IUPAC Name: 3-(4-oxopyridin-1-yl)propanenitrile
• InChIKey: IRPPSEGQSVCBNT-UHFFFAOYSA-N
• INCHI: 1S/C8H8N2O/c9-4-1-5-10-6-2-8(11)3-7-10/h2-3,6-7H,1,5H2
• Isómeros SMILES: C1=CN(C=CC1=O)CCC#N
• PubChem CID: 3402726

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyridines and derivatives
      • Subclass Hydropyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyridines and derivatives
• Subclass: Hydropyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Dihydropyridines
• Alternative Parents: Vinylogous amides Heteroaromatic compounds Cyclic ketones Nitriles Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Dihydropyridine - Heteroaromatic compound - Vinylogous amide - Cyclic ketone - Azacycle - Nitrile - Carbonitrile - Organic nitrogen compound - Organic oxygen compound - Cyanide - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as dihydropyridines. These are compounds containing a dihydropyridine moiety, which is a semi-saturated pyridine derivative with two double bonds.
• 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: 148.160 g/mol
• XLogP3: 0.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 148.064 Da
• Monoisotopic Mass: 148.064 Da
• Topological Polar Surface Area: 44.100 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 241.000
• 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