N-(4-(Cyanomethyl)-2-nitrophenyl)acetamide - ≥95% , CAS No.123270-23-5

CAS: 123270-23-5 Cat. No.: N1058485 Molecular Weight: 219.19 PubChem CID: 3490319

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(=O)NC1=C(C=C(C=C1)CC#N)[N+](=O)[O-]
• IUPAC Name: N-[4-(cyanomethyl)-2-nitrophenyl]acetamide
• InChIKey: XHJXYBIIUUFVLB-UHFFFAOYSA-N
• INCHI: 1S/C10H9N3O3/c1-7(14)12-9-3-2-8(4-5-11)6-10(9)13(15)16/h2-3,6H,4H2,1H3,(H,12,14)
• Isomeric SMILES: CC(=O)NC1=C(C=C(C=C1)CC#N)[N+](=O)[O-]
• PubChem CID: 3490319
• Molecular Weight: 219.19

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: Nitrobenzenes N-acetylarylamines Benzyl cyanides Nitroaromatic compounds Acetamides Secondary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Nitriles Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Acetanilide - Benzyl-cyanide - N-acetylarylamine - Nitrobenzene - Nitroaromatic compound - N-arylamide - Acetamide - 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 - Carbonitrile - Nitrile - Organic oxoazanium - Carbonyl group - Organonitrogen compound - Cyanide - Organooxygen compound - Organic oxygen compound - Organic oxide - Organic nitrogen compound - Organic zwitterion - Organic salt - Hydrocarbon derivative - 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: 219.200 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 219.064 Da
• Monoisotopic Mass: 219.064 Da
• Topological Polar Surface Area: 98.700 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 328.000
• 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