N-(3-fluoro-2-methyl-6-nitrophenyl)acetamide , CAS No.156243-41-3

CAS: 156243-41-3 Cat. No.: N1040198 Molecular Weight: 212.18 PubChem CID: 3769171

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=C(C=CC(=C1NC(=O)C)[N+](=O)[O-])F
• IUPAC Name: N-(3-fluoro-2-methyl-6-nitrophenyl)acetamide
• InChIKey: JQUCULCZNWRUQW-UHFFFAOYSA-N
• INCHI: 1S/C9H9FN2O3/c1-5-7(10)3-4-8(12(14)15)9(5)11-6(2)13/h3-4H,1-2H3,(H,11,13)
• Isomeric SMILES: CC1=C(C=CC(=C1NC(=O)C)[N+](=O)[O-])F
• PubChem CID: 3769171
• Molecular Weight: 212.18

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Anilides
        • Level5 Acetanilides
          • Level6 Haloacetanilides
            • Level7 M-haloacetanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Acetanilides - Haloacetanilides
• Direct Parent: M-haloacetanilides
• Alternative Parents: N-acetylarylamines Nitrotoluenes Nitrobenzenes Nitroaromatic compounds Fluorobenzenes Aryl fluorides Acetamides Secondary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organic oxides Hydrocarbon derivatives Organic salts Carbonyl compounds Organic zwitterions Organofluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: M-haloacetanilide - Nitrobenzene - N-acetylarylamine - Nitrotoluene - Nitroaromatic compound - N-arylamide - Fluorobenzene - Halobenzene - Toluene - Aryl halide - Aryl fluoride - Acetamide - Organic nitro compound - Carboxamide group - Secondary carboxylic acid amide - C-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 - Organofluoride - Organohalogen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organic zwitterion - Carbonyl group - Organic oxide - Organic salt - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as m-haloacetanilides. These are organic compounds containing an acetamide group conjugated to a phenyl group, which is in turn meta-substituted with a halogen atom.
• 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: 212.180 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 212.06 Da
• Monoisotopic Mass: 212.06 Da
• Topological Polar Surface Area: 74.900 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 267.000
• 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