(Z)-N-(4-hydroxybenzylidene)aniline oxide , CAS No.94664-72-9

CAS: 94664-72-9 Cat. No.: Z1246776 Molecular Weight: 213.23

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)N(C=C2C=CC(=O)C=C2)O
• IUPAC Name: 4-[(N-hydroxyanilino)methylidene]cyclohexa-2,5-dien-1-one
• InChIKey: HHLWYELMGGGSSB-UHFFFAOYSA-N
• INCHI: 1S/C13H11NO2/c15-13-8-6-11(7-9-13)10-14(16)12-4-2-1-3-5-12/h1-10,16H
• Molecular Weight: 213.23

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Cyclic ketones
            • Level7 Quinomethanes
              • Level8 P-quinomethanes

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Cyclic ketones - Quinomethanes
• Direct Parent: P-quinomethanes
• Alternative Parents: N-phenylhydroxylamines 1-hydroxylamino, 4-unsubstituted benzenoids 1-hydroxylamino, 2-unsubstituted benzenoids Benzene and substituted derivatives N-organohydroxylamines Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: N-phenylhydroxylamine - 1-hydroxylamino, 4-unsubstituted benzenoid - 1-hydroxylamino, 2-unsubstituted benzenoid - P-quinomethane - Benzenoid - Monocyclic benzene moiety - N-organohydroxylamine - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as p-quinomethanes. These are organic compounds containing a benzene ring conjugated to a methylidene group and a ketone at carbon atoms 1 and 4, respectively.
• 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: 213.230 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 213.079 Da
• Monoisotopic Mass: 213.079 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 331.000
• 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