2-[[1-(4-Methoxy-2-nitrophenyl)-2,5-dioxo-3-pyrrolidinyl]thio]benzoic acid , CAS No.514182-18-4

CAS: 514182-18-4 Cat. No.: M1261437 Molecular Weight: 402.4

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: COC1=CC(=C(C=C1)N2C(=O)CC(C2=O)SC3=CC=CC=C3C(=O)O)[N+](=O)[O-]
• IUPAC Name: 2-[1-(4-methoxy-2-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
• InChIKey: VJYWONMCFNDWOF-UHFFFAOYSA-N
• INCHI: 1S/C18H14N2O7S/c1-27-10-6-7-12(13(8-10)20(25)26)19-16(21)9-15(17(19)22)28-14-5-3-2-4-11(14)18(23)24/h2-8,15H,9H2,1H3,(H,23,24)
• Molecular Weight: 402.4

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: Nitrophenyl ethers O-sulfanylbenzoic acids Methoxyanilines Benzoic acids Methoxybenzenes Nitroaromatic compounds Thiophenol ethers Benzoyl derivatives Anisoles Phenoxy compounds Alkyl aryl ethers Alkylarylthioethers N-substituted carboxylic acid imides Pyrrolidine-2-ones Vinylogous thioesters Dicarboximides Pyrroles Lactams Sulfenyl compounds Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxoazanium compounds Carboxylic acids Monocarboxylic acids and derivatives Carbonyl compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-phenylpyrrolidine - Nitrophenyl ether - O-sulfanylbenzoic acid or derivatives - O-sulfanylbenzoic acid - Nitrobenzene - Methoxyaniline - Benzoic acid or derivatives - Benzoic acid - Thiophenol ether - Phenol ether - Benzoyl - Anisole - Nitroaromatic compound - Methoxybenzene - Aryl thioether - Phenoxy compound - Alkyl aryl ether - Alkylarylthioether - Monocyclic benzene moiety - Carboxylic acid imide, n-substituted - Vinylogous thioester - Pyrrolidone - 2-pyrrolidone - Benzenoid - Pyrrole - Dicarboximide - Carboxylic acid imide - Lactam - Organic nitro compound - C-nitro compound - Organic oxoazanium - Carboxylic acid derivative - Thioether - Allyl-type 1,3-dipolar organic compound - Monocarboxylic acid or derivatives - Sulfenyl compound - Azacycle - Organic 1,3-dipolar compound - Ether - Propargyl-type 1,3-dipolar organic compound - Carboxylic acid - Organic oxide - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organic nitrogen compound - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - 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: 402.400 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 5
• Exact Mass: 402.052 Da
• Monoisotopic Mass: 402.052 Da
• Topological Polar Surface Area: 155.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 652.000
• 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