N-(5-chloropyridin-2-yl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide , CAS No.633318-91-9

CAS: 633318-91-9 Cat. No.: N938426 Molecular Weight: 308.760

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1(C2(CCC1(OC2=O)C(=O)NC3=NC=C(C=C3)Cl)C)C
• IUPAC Name: N-(5-chloropyridin-2-yl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
• InChIKey: YQRQKJAIAVDBCC-UHFFFAOYSA-N
• INCHI: 1S/C15H17ClN2O3/c1-13(2)14(3)6-7-15(13,21-12(14)20)11(19)18-10-5-4-9(16)8-17-10/h4-5,8H,6-7H2,1-3H3,(H,17,18,19)
• Molecular Weight: 308.760

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass N-arylamides

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: N-arylamides
• Intermediate Tree Nodes: Not available
• Direct Parent: N-arylamides
• Alternative Parents: Delta valerolactones Pyridines and derivatives Pyrans Oxanes Aryl chlorides Gamma butyrolactones Imidolactams Oxolanes Heteroaromatic compounds Secondary carboxylic acid amides Carboxylic acid esters Oxacyclic compounds Azacyclic compounds Monocarboxylic acids and derivatives Organochlorides Organopnictogen compounds Organic oxides Carbonyl compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-arylamide - Delta valerolactone - Delta_valerolactone - Aryl chloride - Aryl halide - Gamma butyrolactone - Oxane - Pyran - Pyridine - Imidolactam - Heteroaromatic compound - Oxolane - Secondary carboxylic acid amide - Carboxylic acid ester - Lactone - Carboxamide group - Monocarboxylic acid or derivatives - Oxacycle - Organoheterocyclic compound - Carboxylic acid derivative - Azacycle - Organochloride - Organohalogen compound - Organopnictogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as n-arylamides. These are organic compounds that contain a carboxamide group that is N-linked to a aryl group. They have the generic structure RC(=O)N(R')H, R = organyl group and R'= aryl 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: 308.760 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 308.093 Da
• Monoisotopic Mass: 308.093 Da
• Topological Polar Surface Area: 68.300 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 495.000
• 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