1-(3-Nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid - ≥97% , CAS No.345297-65-6

CAS: 345297-65-6 Cat. No.: N1048193 Molecular Weight: 250.21 PubChem CID: 2741830

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1C(CN(C1=O)C2=CC(=CC=C2)[N+](=O)[O-])C(=O)O
• IUPAC Name: 1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
• InChIKey: HKWNCNVBEVINPC-UHFFFAOYSA-N
• INCHI: 1S/C11H10N2O5/c14-10-4-7(11(15)16)6-12(10)8-2-1-3-9(5-8)13(17)18/h1-3,5,7H,4,6H2,(H,15,16)
• Isomeric SMILES: C1C(CN(C1=O)C2=CC(=CC=C2)[N+](=O)[O-])C(=O)O
• PubChem CID: 2741830
• Molecular Weight: 250.21

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 Pyrrolidine carboxylic acids Oxoprolines Nitroaromatic compounds Pyrrolidine-2-ones Tertiary carboxylic acid amides Pyrroles Lactams Azacyclic compounds Carboxylic acids Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Organic oxoazanium compounds Hydrocarbon derivatives Organopnictogen compounds Organonitrogen compounds Organic oxides Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-phenylpyrrolidine - Nitrobenzene - Nitroaromatic compound - Oxoproline - Pyrrolidine carboxylic acid - Pyrrolidine carboxylic acid or derivatives - Monocyclic benzene moiety - Pyrrolidone - 2-pyrrolidone - Benzenoid - Pyrrole - Tertiary carboxylic acid amide - Carboxamide group - Lactam - C-nitro compound - Organic nitro compound - Azacycle - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Carboxylic acid derivative - Carboxylic acid - Organic oxoazanium - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Organic oxide - 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: 250.210 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 250.059 Da
• Monoisotopic Mass: 250.059 Da
• Topological Polar Surface Area: 103.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 378.000
• 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