Benzoic acid, 2-(acetylamino)-4-nitro- - ≥95% , CAS No.951-97-3

CAS: 951-97-3 Cat. No.: B1367987 PubChem CID: 70373

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(=O)NC1=C(C=CC(=C1)[N+](=O)[O-])C(=O)O
• IUPAC Name: 2-acetamido-4-nitrobenzoic acid
• InChIKey: OAYHLMVCNPUEPI-UHFFFAOYSA-N
• INCHI: 1S/C9H8N2O5/c1-5(12)10-8-4-6(11(15)16)2-3-7(8)9(13)14/h2-4H,1H3,(H,10,12)(H,13,14)
• Isomeric SMILES: CC(=O)NC1=C(C=CC(=C1)[N+](=O)[O-])C(=O)O
• PubChem CID: 70373

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 Benzoic acids Nitrobenzenes N-acetylarylamines Benzoyl derivatives Nitroaromatic compounds Vinylogous amides Acetamides Secondary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Carboxylic acids Monocarboxylic acids and derivatives Carbonyl compounds Organopnictogen compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Acylaminobenzoic acid or derivatives - Nitrobenzoate - Acetanilide - Benzoic acid - N-acetylarylamine - Anilide - Nitrobenzene - Nitroaromatic compound - Benzoyl - N-arylamide - Acetamide - Vinylogous amide - Carboxamide group - C-nitro compound - Organic nitro compound - Secondary carboxylic acid amide - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Organic oxygen compound - Hydrocarbon derivative - Organopnictogen compound - Carbonyl group - Organic oxide - Organonitrogen compound - Organooxygen compound - Organic nitrogen 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: 1.800
• 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