(2Z)-6-hydroxy-2-(pyridin-2-ylmethylene)-1-benzofuran-3(2H)-one - ≥97% , CAS No.691398-44-4

CAS: 691398-44-4 Cat. No.: Z1302774 PubChem CID: 1576739

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC=NC(=C1)C=C2C(=O)C3=C(O2)C=C(C=C3)O
• IUPAC Name: (2Z)-6-hydroxy-2-(pyridin-2-ylmethylidene)-1-benzofuran-3-one
• InChIKey: ZPLWADJKSRNLQP-QPEQYQDCSA-N
• INCHI: 1S/C14H9NO3/c16-10-4-5-11-12(8-10)18-13(14(11)17)7-9-3-1-2-6-15-9/h1-8,16H/b13-7-
• Isomeric SMILES: C1=CC=NC(=C1)/C=C\2/C(=O)C3=C(O2)C=C(C=C3)O
• PubChem CID: 1576739

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzofurans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzofurans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzofurans
• Alternative Parents: Coumarans Aryl ketones 1-hydroxy-2-unsubstituted benzenoids Pyridines and derivatives Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzofuran - Coumaran - Aryl ketone - 1-hydroxy-2-unsubstituted benzenoid - Pyridine - Benzenoid - Heteroaromatic compound - Ketone - Oxacycle - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.
• 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: 239.230 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 239.058 Da
• Monoisotopic Mass: 239.058 Da
• Topological Polar Surface Area: 59.400 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 366.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1