2-Cyanoquinuclidine - ≥97% , CAS No.90196-91-1

CAS: 90196-91-1 Cat. No.: C695925 PubChem CID: 145209

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1CN2CCC1CC2C#N
• IUPAC Name: 1-azabicyclo[2.2.2]octane-2-carbonitrile
• InChIKey: NZOYWQFJJHBAAF-UHFFFAOYSA-N
• INCHI: 1S/C8H12N2/c9-6-8-5-7-1-3-10(8)4-2-7/h7-8H,1-5H2
• Isomeric SMILES: C1CN2CCC1CC2C#N
• Alternate CAS: 90196-91-1
• PubChem CID: 145209

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Quinuclidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinuclidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinuclidines
• Alternative Parents: Piperidines Trialkylamines Alpha-aminonitriles Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Quinuclidine - Piperidine - Alpha-aminonitrile - Tertiary aliphatic amine - Tertiary amine - Azacycle - Nitrile - Carbonitrile - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Amine - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as quinuclidines. These are compounds containing a 1-azabicyclo[2.2.2]octane 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: 136.190 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 136.1 Da
• Monoisotopic Mass: 136.1 Da
• Topological Polar Surface Area: 27.000 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 171.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1