4-(4-Chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile , CAS No.67438-99-7

CAS: 67438-99-7 Cat. No.: C1007144 Molecular Weight: 269.73 PubChem CID: 2765533

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=C(C(C(=C(N1)C)C#N)C2=CC=C(C=C2)Cl)C#N
• IUPAC Name: 4-(4-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile
• InChIKey: JVBZMCLWKAGQDJ-UHFFFAOYSA-N
• INCHI: 1S/C15H12ClN3/c1-9-13(7-17)15(14(8-18)10(2)19-9)11-3-5-12(16)6-4-11/h3-6,15,19H,1-2H3
• Isomeric SMILES: CC1=C(C(C(=C(N1)C)C#N)C2=CC=C(C=C2)Cl)C#N
• PubChem CID: 2765533
• Molecular Weight: 269.73

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Halobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Chlorobenzenes
• Alternative Parents: Dihydropyridines Aryl chlorides Nitriles Enamines Dialkylamines Azacyclic compounds Organopnictogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Chlorobenzene - Dihydropyridine - Aryl chloride - Aryl halide - Hydropyridine - Secondary aliphatic amine - Azacycle - Enamine - Organoheterocyclic compound - Carbonitrile - Nitrile - Secondary amine - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Amine - Organohalogen compound - Organochloride - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as chlorobenzenes. These are compounds containing one or more chlorine atoms attached to a benzene 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

Chemical and Physical Properties

• Molecular Weight: 269.730 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 269.072 Da
• Monoisotopic Mass: 269.072 Da
• Topological Polar Surface Area: 59.600 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 494.000
• 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