5,5-Dimethyl-3-(2-phenylhydrazino)cyclohex-2-EN-1-one , CAS No.26593-17-9

CAS: 26593-17-9 Cat. No.: D1245117 Molecular Weight: 230.32 PubChem CID: 4093983

Storage

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Shipped In

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Specifications

Storage

Room temperature

Shipped In

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Names and Identifiers

• Canonical Smiles: CC1(CC(=CC(=O)C1)NNC2=CC=CC=C2)C
• IUPAC Name: 5,5-dimethyl-3-(2-phenylhydrazinyl)cyclohex-2-en-1-one
• InChIKey: KEYHJIKQNQSVMT-UHFFFAOYSA-N
• INCHI: 1S/C14H18N2O/c1-14(2)9-12(8-13(17)10-14)16-15-11-6-4-3-5-7-11/h3-8,15-16H,9-10H2,1-2H3
• Isomeric SMILES: CC1(CC(=CC(=O)C1)NNC2=CC=CC=C2)C
• PubChem CID: 4093983
• Molecular Weight: 230.32

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: Cyclohexenones Vinylogous amides Organic oxides Hydrocarbon derivatives Hydrazines and derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylhydrazine - Cyclohexenone - Vinylogous amide - Cyclic ketone - Ketone - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Hydrazine derivative - Carbonyl group - Aromatic homomonocyclic 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: 230.310 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 230.142 Da
• Monoisotopic Mass: 230.142 Da
• Topological Polar Surface Area: 41.100 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 314.000
• 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