2-{[5-(Methoxycarbonyl)-2-nitrophenyl]amino}acetic acid , CAS No.1296172-34-3

CAS: 1296172-34-3 Cat. No.: M931689 Peso molecular: 254.2 PubChem CID: 56773409

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: COC(=O)C1=CC(=C(C=C1)[N+](=O)[O-])NCC(=O)O
• IUPAC Name: 2-(5-methoxycarbonyl-2-nitroanilino)acetic acid
• InChIKey: BDSMQEFGTZAGBU-UHFFFAOYSA-N
• INCHI: 1S/C10H10N2O6/c1-18-10(15)6-2-3-8(12(16)17)7(4-6)11-5-9(13)14/h2-4,11H,5H2,1H3,(H,13,14)
• Isómeros SMILES: COC(=O)C1=CC(=C(C=C1)[N+](=O)[O-])NCC(=O)O
• PubChem CID: 56773409
• Peso molecular: 254.2

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzoic acids and derivatives
• Alternative Parents: Alpha amino acids Aminobenzoic acids and derivatives Benzoic acid esters Nitrobenzenes Phenylalkylamines Aniline and substituted anilines Nitroaromatic compounds Benzoyl derivatives Secondary alkylarylamines Methyl esters Amino acids Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Carboxylic acids Organic salts Carbonyl compounds Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzoate - Alpha-amino acid - Alpha-amino acid or derivatives - Aminobenzoic acid or derivatives - Benzoate ester - Nitrobenzene - Nitroaromatic compound - Phenylalkylamine - Aniline or substituted anilines - Benzoyl - Secondary aliphatic/aromatic amine - Methyl ester - C-nitro compound - Carboxylic acid ester - Organic nitro compound - Amino acid - Amino acid or derivatives - Organic 1,3-dipolar compound - Carboxylic acid derivative - Propargyl-type 1,3-dipolar organic compound - Carboxylic acid - Monocarboxylic acid or derivatives - Allyl-type 1,3-dipolar organic compound - Secondary amine - Organic oxoazanium - Amine - Organic oxygen compound - Carbonyl group - Organic oxide - Hydrocarbon derivative - Organic salt - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organic cation - Aromatic homomonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 254.200 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 254.054 Da
• Monoisotopic Mass: 254.054 Da
• Topological Polar Surface Area: 121.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 340.000
• 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