1,2-Dihydro-6-(4-methoxyphenyl)-2-oxo-4-(trifluoromethyl)-3-pyridinecarbonitrile , CAS No.147381-61-1

CAS: 147381-61-1 Cat. No.: D1348928 Peso molecular: 294.23 Número EC: 646-576-2 PubChem CID: 948702

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: COC1=CC=C(C=C1)C2=CC(=C(C(=O)N2)C#N)C(F)(F)F
• IUPAC Name: 6-(4-methoxyphenyl)-2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile
• InChIKey: UEJYFUADCJOTEZ-UHFFFAOYSA-N
• INCHI: 1S/C14H9F3N2O2/c1-21-9-4-2-8(3-5-9)12-6-11(14(15,16)17)10(7-18)13(20)19-12/h2-6H,1H3,(H,19,20)
• Isómeros SMILES: COC1=CC=C(C=C1)C2=CC(=C(C(=O)N2)C#N)C(F)(F)F
• PubChem CID: 948702
• Peso molecular: 294.23

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyridines and derivatives
• Subclass: Phenylpyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyridines
• Alternative Parents: Phenoxy compounds 3-pyridinecarbonitriles Anisoles Methoxybenzenes Pyridinones Alkyl aryl ethers Dihydropyridines Heteroaromatic compounds Lactams Azacyclic compounds Nitriles Organopnictogen compounds Organic oxides Alkyl fluorides Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-phenylpyridine - Phenoxy compound - Anisole - Methoxybenzene - 3-pyridinecarbonitrile - Phenol ether - Alkyl aryl ether - Dihydropyridine - Pyridinone - Monocyclic benzene moiety - Hydropyridine - Benzenoid - Heteroaromatic compound - Lactam - Ether - Azacycle - Carbonitrile - Nitrile - Organic oxygen compound - Alkyl halide - Alkyl fluoride - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.
• 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: 294.230 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 294.062 Da
• Monoisotopic Mass: 294.062 Da
• Topological Polar Surface Area: 62.100 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 546.000
• 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