2-(6-Nitro-1-oxo-1,3-dihydro-isoindol-2-yl)-propionic acid , CAS No.797029-43-7

CAS: 797029-43-7 Cat. No.: N1029351 Peso molecular: 250.21 PubChem CID: 3156649

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC(C(=O)O)N1CC2=C(C1=O)C=C(C=C2)[N+](=O)[O-]
• IUPAC Name: 2-(5-nitro-3-oxo-1H-isoindol-2-yl)propanoic acid
• InChIKey: NYTKWHBITYKXRB-UHFFFAOYSA-N
• INCHI: 1S/C11H10N2O5/c1-6(11(15)16)12-5-7-2-3-8(13(17)18)4-9(7)10(12)14/h2-4,6H,5H2,1H3,(H,15,16)
• Isómeros SMILES: CC(C(=O)O)N1CC2=C(C1=O)C=C(C=C2)[N+](=O)[O-]
• PubChem CID: 3156649
• Peso molecular: 250.21

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Indoles and derivatives
      • Subclass Indolyl carboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Indoles and derivatives
• Subclass: Indolyl carboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolyl carboxylic acids and derivatives
• Alternative Parents: Alanine and derivatives Isoindolones Indoles Isoindoles Nitroaromatic compounds Benzenoids Tertiary carboxylic acid amides Lactams Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Carboxylic acids Organic oxoazanium compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic zwitterions Organic salts Carbonyl compounds Organic oxides Organonitrogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolyl carboxylic acid derivative - Alanine or derivatives - Alpha-amino acid or derivatives - Isoindolone - Isoindole or derivatives - Indole - Isoindole - Isoindoline - Nitroaromatic compound - Benzenoid - Tertiary carboxylic acid amide - Carboxamide group - Lactam - Organic nitro compound - C-nitro compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic 1,3-dipolar compound - Monocarboxylic acid or derivatives - Azacycle - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organic zwitterion - Organic salt - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as indolyl carboxylic acids and derivatives. These are compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an indole ring.
• 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: 250.210 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 250.059 Da
• Monoisotopic Mass: 250.059 Da
• Topological Polar Surface Area: 103.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 391.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1