N-(4-chloro-2-methylphenyl)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide , CAS No.622356-01-8

CAS: 622356-01-8 Cat. No.: N938368 Molecular Weight: 333.800

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=C(C=CC(=C1)Cl)NC(=O)C23CCC(C2(C)C)(C(=O)C3=O)C
• IUPAC Name: N-(4-chloro-2-methylphenyl)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide
• InChIKey: WJMKTAYUTQTWMX-UHFFFAOYSA-N
• INCHI: 1S/C18H20ClNO3/c1-10-9-11(19)5-6-12(10)20-15(23)18-8-7-17(4,16(18,2)3)13(21)14(18)22/h5-6,9H,7-8H2,1-4H3,(H,20,23)
• Molecular Weight: 333.800

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Prenol lipids
      • Subclass Monoterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Monoterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Bicyclic monoterpenoids
• Alternative Parents: Aromatic monoterpenoids Anilides N-arylamides Toluenes Chlorobenzenes Aryl chlorides Secondary carboxylic acid amides Ketones Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Aromatic monoterpenoid - Bornane monoterpenoid - Bicyclic monoterpenoid - Anilide - N-arylamide - Toluene - Chlorobenzene - Halobenzene - Aryl chloride - Benzenoid - Aryl halide - Monocyclic benzene moiety - Secondary carboxylic acid amide - Carboxamide group - Ketone - Carboxylic acid derivative - Hydrocarbon derivative - Organohalogen compound - Organochloride - Organonitrogen compound - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organic oxide - Organic nitrogen compound - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.
• 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: 333.800 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 333.113 Da
• Monoisotopic Mass: 333.113 Da
• Topological Polar Surface Area: 63.200 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 587.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1