3-(5-Nitro-1-oxoisoindolin-2-yl)piperidine-2,6-dione , CAS No.1198787-23-3

CAS: 1198787-23-3 Cat. No.: N1275082 PubChem CID: 21928277

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1CC(=O)NC(=O)C1N2CC3=C(C2=O)C=CC(=C3)[N+](=O)[O-]
• IUPAC Name: 3-(6-nitro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
• InChIKey: CSPWBOBHCQNLLW-UHFFFAOYSA-N
• INCHI: 1S/C13H11N3O5/c17-11-4-3-10(12(18)14-11)15-6-7-5-8(16(20)21)1-2-9(7)13(15)19/h1-2,5,10H,3-4,6H2,(H,14,17,18)
• Isomeric SMILES: C1CC(=O)NC(=O)C1N2CC3=C(C2=O)C=CC(=C3)[N+](=O)[O-]
• PubChem CID: 21928277

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Isoindoles and derivatives
      • Subclass Isoindolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Isoindoles and derivatives
• Subclass: Isoindolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoindolones
• Alternative Parents: Alpha amino acids and derivatives Isoindoles Piperidinediones Nitroaromatic compounds Delta lactams Benzenoids N-unsubstituted carboxylic acid imides Dicarboximides Tertiary carboxylic acid amides Organic oxoazanium compounds Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic salts Organic oxides Organonitrogen compounds Hydrocarbon derivatives Carbonyl compounds Organic zwitterions
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid or derivatives - Isoindolone - Isoindole - Nitroaromatic compound - Piperidinedione - Delta-lactam - Piperidinone - Piperidine - Benzenoid - Carboxylic acid imide - Dicarboximide - Carboxylic acid imide, n-unsubstituted - Tertiary carboxylic acid amide - Carboxamide group - Organic nitro compound - C-nitro compound - Lactam - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Carboxylic acid derivative - Organic oxoazanium - Azacycle - Organic salt - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organonitrogen compound - Organic zwitterion - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone.
• 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: 289.240 g/mol
• XLogP3: 0.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 289.07 Da
• Monoisotopic Mass: 289.07 Da
• Topological Polar Surface Area: 112.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 514.000
• 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