2-((4-Methoxyphenyl)amino)-4-nitrobenzoic acid , CAS No.91-42-9

CAS: 91-42-9 Cat. No.: M947080 Molecular Weight: 288.250

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=CC=C(C=C1)NC2=C(C=CC(=C2)[N+](=O)[O-])C(=O)O
• IUPAC Name: 2-(4-methoxyanilino)-4-nitrobenzoic acid
• InChIKey: RLOAZCIVAAUHIC-UHFFFAOYSA-N
• INCHI: 1S/C14H12N2O5/c1-21-11-5-2-9(3-6-11)15-13-8-10(16(19)20)4-7-12(13)14(17)18/h2-8,15H,1H3,(H,17,18)
• Molecular Weight: 288.250

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: Nitrobenzoic acids and derivatives
• Alternative Parents: Aminobenzoic acids Aminophenyl ethers Benzoic acids Methoxyanilines Nitrobenzenes Anisoles Benzoyl derivatives Methoxybenzenes Nitroaromatic compounds Phenoxy compounds Alkyl aryl ethers Primary aromatic amines Vinylogous amides Amino acids Secondary amines Carboxylic acids Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Hydrocarbon derivatives Organic oxides Organic salts Organic zwitterions
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzoate - Aminobenzoic acid - Aminobenzoic acid or derivatives - Aminophenyl ether - Benzoic acid - Methoxyaniline - Nitrobenzene - Phenoxy compound - Nitroaromatic compound - Anisole - Benzoyl - Methoxybenzene - Aniline or substituted anilines - Phenol ether - Alkyl aryl ether - Primary aromatic amine - Vinylogous amide - Amino acid or derivatives - Amino acid - Organic nitro compound - C-nitro compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Secondary amine - Carboxylic acid derivative - Carboxylic acid - Ether - Organic 1,3-dipolar compound - Organic oxoazanium - Organic oxygen compound - Amine - Organic oxide - Organic zwitterion - Organic nitrogen compound - Organic salt - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrobenzoic acids and derivatives. These are compounds containing a nitrobenzoic acid moiety, which consists of a benzene ring bearing both a carboxylic acid group and a nitro group on two different ring carbon atoms.
• 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: 288.250 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 288.075 Da
• Monoisotopic Mass: 288.075 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 376.000
• 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