1,2-Dihydro-6-methyl-2-oxo-5-phenyl-3-pyridinecarbonitrile - ≥97% , CAS No.4241-12-7

CAS: 4241-12-7 Cat. No.: D1358924 Molecular Weight: 210.23

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1=C(C=C(C(=O)N1)C#N)C2=CC=CC=C2
• IUPAC Name: 6-methyl-2-oxo-5-phenyl-1H-pyridine-3-carbonitrile
• InChIKey: OEKMRMSCUYJJHJ-UHFFFAOYSA-N
• INCHI: 1S/C13H10N2O/c1-9-12(10-5-3-2-4-6-10)7-11(8-14)13(16)15-9/h2-7H,1H3,(H,15,16)
• Molecular Weight: 210.23

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Phenylpyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyridines
• Alternative Parents: 3-pyridinecarbonitriles Pyridinones Methylpyridines Dihydropyridines Benzene and substituted derivatives Heteroaromatic compounds Lactams Nitriles Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 3-phenylpyridine - 3-pyridinecarbonitrile - Dihydropyridine - Methylpyridine - Pyridinone - Monocyclic benzene moiety - Hydropyridine - Benzenoid - Heteroaromatic compound - Lactam - Carbonitrile - Nitrile - Azacycle - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 210.230 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 210.079 Da
• Monoisotopic Mass: 210.079 Da
• Topological Polar Surface Area: 52.900 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 416.000
• 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