3-chloro-2,2-dimethyl-N-(4-nitrophenyl)propanamide , CAS No.478261-80-2

CAS: 478261-80-2 Cat. No.: C951572 Molecular Weight: 256.69 PubChem CID: 3825306

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(C)(CCl)C(=O)NC1=CC=C(C=C1)[N+](=O)[O-]
• IUPAC Name: 3-chloro-2,2-dimethyl-N-(4-nitrophenyl)propanamide
• InChIKey: UCTOFSPKYXYMSU-UHFFFAOYSA-N
• INCHI: 1S/C11H13ClN2O3/c1-11(2,7-12)10(15)13-8-3-5-9(6-4-8)14(16)17/h3-6H,7H2,1-2H3,(H,13,15)
• Isomeric SMILES: CC(C)(CCl)C(=O)NC1=CC=C(C=C1)[N+](=O)[O-]
• PubChem CID: 3825306
• Molecular Weight: 256.69

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 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 - Carboxamide group - C-nitro compound - Secondary carboxylic acid amide - Organic nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Organic oxoazanium - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organic oxygen compound - Organohalogen compound - Organic nitrogen compound - Alkyl halide - Organic zwitterion - Alkyl chloride - Organic salt - Organic oxide - Carbonyl group - 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: 256.680 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 256.061 Da
• Monoisotopic Mass: 256.061 Da
• Topological Polar Surface Area: 74.900 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 294.000
• 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