1-(4-Methyl-2-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid - ≥97% , CAS No.1160264-10-7

CAS: 1160264-10-7 Cat. No.: M947925 PubChem CID: 46779161

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1=CC(=C(C=C1)N2CC(CC2=O)C(=O)O)[N+](=O)[O-]
• IUPAC Name: 1-(4-methyl-2-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
• InChIKey: GIYVNRRHVAOLEB-UHFFFAOYSA-N
• INCHI: 1S/C12H12N2O5/c1-7-2-3-9(10(4-7)14(18)19)13-6-8(12(16)17)5-11(13)15/h2-4,8H,5-6H2,1H3,(H,16,17)
• Isomeric SMILES: CC1=CC(=C(C=C1)N2CC(CC2=O)C(=O)O)[N+](=O)[O-]
• Alternate CAS: 1160264-10-7
• PubChem CID: 46779161

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 Nitrotoluenes Pyrrolidine carboxylic acids Oxoprolines Nitroaromatic compounds Pyrrolidine-2-ones Tertiary carboxylic acid amides Pyrroles Tertiary amines Amino acids Lactams Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Organic oxoazanium compounds Organic salts Carbonyl compounds Hydrocarbon derivatives Organic oxides Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-phenylpyrrolidine - Nitrobenzene - Nitrotoluene - Nitroaromatic compound - Oxoproline - Pyrrolidine carboxylic acid - Pyrrolidine carboxylic acid or derivatives - Toluene - Monocyclic benzene moiety - Pyrrolidone - 2-pyrrolidone - Benzenoid - Pyrrole - Tertiary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Lactam - C-nitro compound - Amino acid - Organic nitro compound - Tertiary amine - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Organic 1,3-dipolar compound - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxoazanium - Azacycle - Organic nitrogen compound - Organic salt - Organic oxygen compound - Amine - Organonitrogen compound - Organooxygen compound - Organic oxide - Carbonyl group - Hydrocarbon derivative - Organic cation - 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: 264.230 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 264.075 Da
• Monoisotopic Mass: 264.075 Da
• Topological Polar Surface Area: 103.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 405.000
• 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