N-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanamide - ≥98% , CAS No.905680-01-5

CAS: 905680-01-5 Cat. No.: N935269 Molecular Weight: 324.170

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(C)(C)C(=O)NC1=NN=C(O1)C2=CC=C(C=C2)Br
• IUPAC Name: N-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanamide
• InChIKey: ZNPATRVZLFSPLC-UHFFFAOYSA-N
• INCHI: 1S/C13H14BrN3O2/c1-13(2,3)11(18)15-12-17-16-10(19-12)8-4-6-9(14)7-5-8/h4-7H,1-3H3,(H,15,17,18)
• Molecular Weight: 324.170

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: Bromobenzenes Aryl bromides Heteroaromatic compounds 1,3,4-oxadiazoles Secondary carboxylic acid amides Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-arylamide - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - 1,3,4-oxadiazole - Azole - Heteroaromatic compound - Oxadiazole - Carboxamide group - Secondary carboxylic acid amide - Oxacycle - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organohalogen compound - Organobromide - Aromatic heteromonocyclic 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: 324.170 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 323.027 Da
• Monoisotopic Mass: 323.027 Da
• Topological Polar Surface Area: 68.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 324.000
• 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