2-(2-Hydroxyethylamino)-4'-nitroacetanilide - ≥95% , CAS No.925920-70-3

CAS: 925920-70-3 Cat. No.: H1025112 Molecular Weight: 239.23 PubChem CID: 56972839

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1NC(=O)CNCCO)[N+](=O)[O-]
• IUPAC Name: 2-(2-hydroxyethylamino)-N-(4-nitrophenyl)acetamide
• InChIKey: AHPMAFJQBIMZPQ-UHFFFAOYSA-N
• INCHI: 1S/C10H13N3O4/c14-6-5-11-7-10(15)12-8-1-3-9(4-2-8)13(16)17/h1-4,11,14H,5-7H2,(H,12,15)
• Isomeric SMILES: C1=CC(=CC=C1NC(=O)CNCCO)[N+](=O)[O-]
• PubChem CID: 56972839
• Molecular Weight: 239.23

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acid amides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acid amides
• Alternative Parents: Nitrobenzenes Anilides Nitroaromatic compounds N-arylamides Secondary carboxylic acid amides 1,2-aminoalcohols Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Dialkylamines Primary alcohols Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alpha-amino acid amide - Anilide - Nitrobenzene - Nitroaromatic compound - N-arylamide - Monocyclic benzene moiety - Benzenoid - 1,2-aminoalcohol - Carboxamide group - Organic nitro compound - C-nitro compound - Secondary carboxylic acid amide - Alkanolamine - Secondary aliphatic amine - Organic 1,3-dipolar compound - Organic oxoazanium - Secondary amine - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxygen compound - Organic nitrogen compound - Organic salt - Alcohol - Hydrocarbon derivative - Carbonyl group - Organonitrogen compound - Organooxygen compound - Primary alcohol - Amine - Organic oxide - Organic zwitterion - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.
• 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: 239.230 g/mol
• XLogP3: -0.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 239.091 Da
• Monoisotopic Mass: 239.091 Da
• Topological Polar Surface Area: 107.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 259.000
• 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