3-(4-Nitro-1,3-dioxo-1,3-dihydro-isoindol-2-yl)-propionic acid , CAS No.15728-05-9

CAS: 15728-05-9 Cat. No.: N1055501 Molecular Weight: 264.190 EC Number: 120-345-1

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC2=C(C(=C1)[N+](=O)[O-])C(=O)N(C2=O)CCC(=O)O
• IUPAC Name: 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoic acid
• InChIKey: PGIXCCWHKPRJEG-UHFFFAOYSA-N
• INCHI: 1S/C11H8N2O6/c14-8(15)4-5-12-10(16)6-2-1-3-7(13(18)19)9(6)11(12)17/h1-3H,4-5H2,(H,14,15)
• Molecular Weight: 264.190

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Indolyl carboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolyl carboxylic acids and derivatives
• Alternative Parents: Phthalimides Isoindoles Indoles Nitroaromatic compounds Benzenoids N-substituted carboxylic acid imides Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxoazanium compounds Carboxylic acids Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Carbonyl compounds Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolyl carboxylic acid derivative - Phthalimide - Isoindolone - Indole - Isoindoline - Isoindole - Isoindole or derivatives - Nitroaromatic compound - Carboxylic acid imide, n-substituted - Benzenoid - Carboxylic acid imide - Organic nitro compound - C-nitro compound - Carboxylic acid derivative - Carboxylic acid - Azacycle - Organic 1,3-dipolar compound - Monocarboxylic acid or derivatives - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Hydrocarbon derivative - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Organopnictogen compound - Organic oxide - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 264.190 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 264.038 Da
• Monoisotopic Mass: 264.038 Da
• Topological Polar Surface Area: 121.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 443.000
• 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