1-(3-Nitrophenyl)pyrrolidine-2,5-dione - ≥97% , CAS No.31036-66-5

CAS: 31036-66-5 Cat. No.: N1050115 Molecular Weight: 220.180

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1CC(=O)N(C1=O)C2=CC(=CC=C2)[N+](=O)[O-]
• IUPAC Name: 1-(3-nitrophenyl)pyrrolidine-2,5-dione
• InChIKey: PPYFJTUOESMJPP-UHFFFAOYSA-N
• INCHI: 1S/C10H8N2O4/c13-9-4-5-10(14)11(9)7-2-1-3-8(6-7)12(15)16/h1-3,6H,4-5H2
• Molecular Weight: 220.180

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolidines
      • Subclass Phenylpyrrolidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolidines
• Subclass: Phenylpyrrolidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrrolidines
• Alternative Parents: Nitrobenzenes Nitroaromatic compounds Pyrrolidine-2-ones N-substituted carboxylic acid imides Pyrroles Dicarboximides Lactams Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxoazanium compounds Organic oxides Organic zwitterions Hydrocarbon derivatives Organonitrogen compounds Carbonyl compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-phenylpyrrolidine - Nitrobenzene - Nitroaromatic compound - Monocyclic benzene moiety - Carboxylic acid imide, n-substituted - Pyrrolidone - 2-pyrrolidone - Benzenoid - Dicarboximide - Carboxylic acid imide - Pyrrole - Organic nitro compound - Lactam - C-nitro compound - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Carboxylic acid derivative - Organic nitrogen compound - Organic zwitterion - Organopnictogen compound - Organic oxide - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Carbonyl group - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrrolidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrolidine ring through a CC or CN bond. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four 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: 220.180 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 220.048 Da
• Monoisotopic Mass: 220.048 Da
• Topological Polar Surface Area: 83.200 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 320.000
• 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