Mls003115492 , CAS No.1539-51-1

CAS: 1539-51-1 Cat. No.: M1297408 Summenformel: C₁₁H₁₃N₃ Molekulargewicht: 187.24

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Specifications

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Namen und Kennungen

• Kanonisches Lächeln: CC1=C(C(C(=C(N1)C)C#N)(C)C)C#N
• IUPAC Name: 2,4,4,6-tetramethyl-1H-pyridine-3,5-dicarbonitrile
• InChIKey: AMLKEWGNDHITHK-UHFFFAOYSA-N
• INCHI: 1S/C11H13N3/c1-7-9(5-12)11(3,4)10(6-13)8(2)14-7/h14H,1-4H3
• Molekulargewicht: 187.24

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Pyridines and derivatives
• Subclass: Hydropyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Dihydropyridines
• Alternative Parents: Nitriles Enamines Dialkylamines Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Dihydropyridine - Azacycle - Secondary amine - Nitrile - Carbonitrile - Enamine - Secondary aliphatic amine - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Amine - Aliphatic heteromonocyclic compound
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 187.240 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 187.111 Da
• Monoisotopic Mass: 187.111 Da
• Topological Polar Surface Area: 59.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 392.000
• 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