3-Acetamido-5-nitrobenzoic acid - ≥95% , CAS No.5464-58-4

CAS: 5464-58-4 Cat. No.: A1063951 Molecular Weight: 224.170 EC Number: EINECS226-760-5

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(=O)NC1=CC(=CC(=C1)C(=O)O)[N+](=O)[O-]
• IUPAC Name: 3-acetamido-5-nitrobenzoic acid
• InChIKey: PXAFGNQRBIXGLM-UHFFFAOYSA-N
• INCHI: 1S/C9H8N2O5/c1-5(12)10-7-2-6(9(13)14)3-8(4-7)11(15)16/h2-4H,1H3,(H,10,12)(H,13,14)
• Molecular Weight: 224.170

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Acylaminobenzoic acid and derivatives
• Alternative Parents: Nitrobenzoic acids and derivatives Acetanilides Nitrobenzenes N-acetylarylamines Benzoic acids Nitroaromatic compounds Benzoyl derivatives Acetamides Secondary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Acylaminobenzoic acid or derivatives - Nitrobenzoate - Acetanilide - Benzoic acid - N-acetylarylamine - Nitrobenzene - Anilide - Nitroaromatic compound - Benzoyl - N-arylamide - Acetamide - Carboxamide group - C-nitro compound - Secondary carboxylic acid amide - Organic nitro compound - Organic oxoazanium - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Carbonyl group - Organopnictogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated.
• 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: 224.170 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 224.043 Da
• Monoisotopic Mass: 224.043 Da
• Topological Polar Surface Area: 112.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 312.000
• 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