1,3-Dimethyl 2-(5-bromo-3-cyanopyridin-2-yl)propanedioate - ≥98% , CAS No.1365271-81-3

CAS: 1365271-81-3 Cat. No.: D1328007 Molecular Weight: 313.1 PubChem CID: 70699741

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC(=O)C(C1=C(C=C(C=N1)Br)C#N)C(=O)OC
• IUPAC Name: dimethyl 2-(5-bromo-3-cyanopyridin-2-yl)propanedioate
• InChIKey: FRLUYRQJDNDOEF-UHFFFAOYSA-N
• INCHI: 1S/C11H9BrN2O4/c1-17-10(15)8(11(16)18-2)9-6(4-13)3-7(12)5-14-9/h3,5,8H,1-2H3
• Isomeric SMILES: COC(=O)C(C1=C(C=C(C=N1)Br)C#N)C(=O)OC
• PubChem CID: 70699741
• Molecular Weight: 313.1

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass 3-pyridinecarbonitriles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: 3-pyridinecarbonitriles
• Intermediate Tree Nodes: Not available
• Direct Parent: 3-pyridinecarbonitriles
• Alternative Parents: Dicarboxylic acids and derivatives Aryl bromides 1,3-dicarbonyl compounds Methyl esters Heteroaromatic compounds Nitriles Azacyclic compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 3-pyridinecarbonitrile - Aryl bromide - Aryl halide - Dicarboxylic acid or derivatives - 1,3-dicarbonyl compound - Heteroaromatic compound - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Carbonitrile - Nitrile - Azacycle - Organobromide - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Cyanide - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 3-pyridinecarbonitriles. These are organic compounds containing a pyridine ring substituted at the 3-position by a carbonitrile group.
• 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: 313.100 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 311.975 Da
• Monoisotopic Mass: 311.975 Da
• Topological Polar Surface Area: 89.300 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 362.000
• 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