N-(4-isopropyl-2-nitrophenyl)acetamide - ≥98% , CAS No.40655-36-5

CAS: 40655-36-5 Cat. No.: N1063477 Molecular Weight: 222.25 EC Number: 661-028-2 PubChem CID: 4200165

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(C)C1=CC(=C(C=C1)NC(=O)C)[N+](=O)[O-]
• IUPAC Name: N-(2-nitro-4-propan-2-ylphenyl)acetamide
• InChIKey: WLAXUTSOKMCHAP-UHFFFAOYSA-N
• INCHI: 1S/C11H14N2O3/c1-7(2)9-4-5-10(12-8(3)14)11(6-9)13(15)16/h4-7H,1-3H3,(H,12,14)
• Isomeric SMILES: CC(C)C1=CC(=C(C=C1)NC(=O)C)[N+](=O)[O-]
• PubChem CID: 4200165
• Molecular Weight: 222.25

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Acetanilides
• Alternative Parents: Phenylpropanes Nitrobenzenes N-acetylarylamines Cumenes Nitroaromatic compounds Acetamides Secondary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Acetanilide - Cumene - N-acetylarylamine - Nitrobenzene - Phenylpropane - Nitroaromatic compound - N-arylamide - Acetamide - Carboxamide group - C-nitro compound - Secondary carboxylic acid amide - Organic nitro compound - Carboxylic acid derivative - Organic 1,3-dipolar compound - Organic oxoazanium - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organonitrogen compound - Carbonyl group - Organic oxide - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Organic salt - Organic nitrogen compound - Organic zwitterion - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as acetanilides. These are organic compounds containing an acetamide group conjugated to a phenyl 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: 222.240 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 222.1 Da
• Monoisotopic Mass: 222.1 Da
• Topological Polar Surface Area: 74.900 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 273.000
• 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