1-(2-methyl-4-nitrophenyl)-1H-pyrrole-2,5-dione - ≥97% , CAS No.330202-53-4

CAS: 330202-53-4 Cat. No.: M1025451 PubChem CID: 3958454

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1=C(C=CC(=C1)[N+](=O)[O-])N2C(=O)C=CC2=O
• IUPAC Name: 1-(2-methyl-4-nitrophenyl)pyrrole-2,5-dione
• InChIKey: TVIXIDJRNIVCQZ-UHFFFAOYSA-N
• INCHI: 1S/C11H8N2O4/c1-7-6-8(13(16)17)2-3-9(7)12-10(14)4-5-11(12)15/h2-6H,1H3
• Isomeric SMILES: CC1=C(C=CC(=C1)[N+](=O)[O-])N2C(=O)C=CC2=O
• PubChem CID: 3958454

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolines
      • Subclass Phenylpyrrolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolines
• Subclass: Phenylpyrrolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrrolines
• Alternative Parents: Nitrobenzenes Nitrotoluenes Nitroaromatic compounds Maleimides N-substituted carboxylic acid imides Pyrroles Dicarboximides Organic oxoazanium compounds Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxides Organonitrogen compounds Hydrocarbon derivatives Carbonyl compounds Organic salts Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-phenylpyrroline - Nitrobenzene - Nitrotoluene - Nitroaromatic compound - Toluene - Maleimide - Carboxylic acid imide, n-substituted - Benzenoid - Monocyclic benzene moiety - Carboxylic acid imide - Dicarboximide - Pyrrole - Organic nitro compound - C-nitro compound - Azacycle - Carboxylic acid derivative - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Organic oxide - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organic salt - Organic cation - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrrolines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrroline ring through a CC or CN bond.
• 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: 232.190 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 232.048 Da
• Monoisotopic Mass: 232.048 Da
• Topological Polar Surface Area: 83.200 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 381.000
• 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