3-[(4-Methoxyphenyl)amino]-1-(3-nitrophenyl)pyrrolidine-2,5-dione , CAS No.476410-24-9

CAS: 476410-24-9 Cat. No.: M934831 Molecular Weight: 341.320

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=CC=C(C=C1)NC2CC(=O)N(C2=O)C3=CC(=CC=C3)[N+](=O)[O-]
• IUPAC Name: 3-(4-methoxyanilino)-1-(3-nitrophenyl)pyrrolidine-2,5-dione
• InChIKey: LMCFSCLXZHFKSH-UHFFFAOYSA-N
• INCHI: 1S/C17H15N3O5/c1-25-14-7-5-11(6-8-14)18-15-10-16(21)19(17(15)22)12-3-2-4-13(9-12)20(23)24/h2-9,15,18H,10H2,1H3
• Molecular Weight: 341.320

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: Alpha amino acids and derivatives Aminophenyl ethers Methoxyanilines Nitrobenzenes Anisoles Methoxybenzenes Nitroaromatic compounds Phenoxy compounds Phenylalkylamines Secondary alkylarylamines Alkyl aryl ethers Pyrrolidine-2-ones N-substituted carboxylic acid imides Pyrroles Dicarboximides Lactams Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds Organic zwitterions Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-phenylpyrrolidine - Alpha-amino acid or derivatives - Aminophenyl ether - Nitrobenzene - Methoxyaniline - Phenoxy compound - Nitroaromatic compound - Anisole - Phenol ether - Methoxybenzene - Phenylalkylamine - Aniline or substituted anilines - Alkyl aryl ether - Secondary aliphatic/aromatic amine - Monocyclic benzene moiety - Carboxylic acid imide, n-substituted - Pyrrolidone - 2-pyrrolidone - Benzenoid - Pyrrole - Carboxylic acid imide - Dicarboximide - Organic nitro compound - Amino acid or derivatives - C-nitro compound - Lactam - Secondary amine - Organic 1,3-dipolar compound - Azacycle - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Organic oxoazanium - Ether - Amine - Organic oxygen compound - Organic oxide - Organonitrogen compound - Carbonyl group - Organic nitrogen compound - Organic zwitterion - Organopnictogen compound - Organooxygen compound - Hydrocarbon derivative - 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: 341.320 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 341.101 Da
• Monoisotopic Mass: 341.101 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 527.000
• 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