5-Chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile - ≥95% , CAS No.954112-81-3

CAS: 954112-81-3 Cat. No.: C1330935 PubChem CID: 71721020

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=C(C=NC2=C1C(=CN2)C#N)Cl
• IUPAC Name: 5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
• InChIKey: MOEPFOSHMIGVPW-UHFFFAOYSA-N
• INCHI: 1S/C8H4ClN3/c9-6-1-7-5(2-10)3-11-8(7)12-4-6/h1,3-4H,(H,11,12)
• Isomeric SMILES: C1=C(C=NC2=C1C(=CN2)C#N)Cl
• Alternate CAS: 954112-81-3
• PubChem CID: 71721020

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolopyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolopyridines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrrolopyridines
• Alternative Parents: Substituted pyrroles Pyridines and derivatives Aryl chlorides Heteroaromatic compounds Nitriles Azacyclic compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrrolopyridine - Aryl chloride - Aryl halide - Pyridine - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Carbonitrile - Nitrile - Azacycle - Organochloride - Organohalogen compound - Organic nitrogen compound - Organonitrogen compound - Hydrocarbon derivative - Cyanide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrrolopyridines. These are compounds containing a pyrrolopyridine moiety, which consists of a pyrrole ring fused to a pyridine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center.
• 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: 177.590 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 177.009 Da
• Monoisotopic Mass: 177.009 Da
• Topological Polar Surface Area: 52.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 222.000
• 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