4-hydroxy-6-methyl-3-[(1E)-1-(2-phenylhydrazin-1-ylidene)ethyl]-2H-pyran-2-one , CAS No.54107-17-4

CAS: 54107-17-4 Cat. No.: H947000 Molecular Weight: 258.28 PubChem CID: 135439675

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC(=C(C(=O)O1)C(=NNC2=CC=CC=C2)C)O
• IUPAC Name: 3-[(E)-N-anilino-C-methylcarbonimidoyl]-4-hydroxy-6-methylpyran-2-one
• InChIKey: DDTGDSPSQITKOT-XNTDXEJSSA-N
• INCHI: 1S/C14H14N2O3/c1-9-8-12(17)13(14(18)19-9)10(2)15-16-11-6-4-3-5-7-11/h3-8,16-17H,1-2H3/b15-10+
• Isomeric SMILES: CC1=CC(=C(C(=O)O1)/C(=N/NC2=CC=CC=C2)/C)O
• PubChem CID: 135439675
• Molecular Weight: 258.28

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenylhydrazines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylhydrazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylhydrazines
• Alternative Parents: Pyranones and derivatives Vinylogous acids Heteroaromatic compounds Lactones Oxacyclic compounds Hydrazones Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylhydrazine - Pyranone - Pyran - Heteroaromatic compound - Vinylogous acid - Lactone - Hydrazone - Oxacycle - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylhydrazines. These are compounds containing a phenylhydrazide moiety, which consists of a hydrazide substituent attached to a phenyl 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: 258.269 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 258.1 Da
• Monoisotopic Mass: 258.1 Da
• Topological Polar Surface Area: 70.900 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 457.000
• 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