4-chloro-N-(4-nitrophenyl)butanamide , CAS No.82547-19-1

CAS: 82547-19-1 Cat. No.: C997119 Molecular Weight: 242.660

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1NC(=O)CCCCl)[N+](=O)[O-]
• IUPAC Name: 4-chloro-N-(4-nitrophenyl)butanamide
• InChIKey: SEZFNAQBBUCGAI-UHFFFAOYSA-N
• INCHI: 1S/C10H11ClN2O3/c11-7-1-2-10(14)12-8-3-5-9(6-4-8)13(15)16/h3-6H,1-2,7H2,(H,12,14)
• Molecular Weight: 242.660

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Nitrobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Anilides Nitroaromatic compounds N-arylamides Fatty amides Secondary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organochlorides Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Anilide - Nitroaromatic compound - N-arylamide - Fatty amide - Fatty acyl - Carboxamide group - C-nitro compound - Secondary carboxylic acid amide - Organic nitro compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Carboxylic acid derivative - Organic oxoazanium - Carbonyl group - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxygen compound - Alkyl halide - Organic nitrogen compound - Organic oxide - Alkyl chloride - Organic zwitterion - Organic salt - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro 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: 242.660 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 242.046 Da
• Monoisotopic Mass: 242.046 Da
• Topological Polar Surface Area: 74.900 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 247.000
• 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