1-(2-Nitrophenyl)imidazolidin-2-one - ≥97% , CAS No.500890-58-4

CAS: 500890-58-4 Cat. No.: N1058221 Molecular Weight: 207.19 EC Number: 174-172-1 PubChem CID: 318673

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1CN(C(=O)N1)C2=CC=CC=C2[N+](=O)[O-]
• IUPAC Name: 1-(2-nitrophenyl)imidazolidin-2-one
• InChIKey: YBRKPAGSKIHGOY-UHFFFAOYSA-N
• INCHI: 1S/C9H9N3O3/c13-9-10-5-6-11(9)7-3-1-2-4-8(7)12(14)15/h1-4H,5-6H2,(H,10,13)
• Isomeric SMILES: C1CN(C(=O)N1)C2=CC=CC=C2[N+](=O)[O-]
• PubChem CID: 318673
• Molecular Weight: 207.19

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azolidines
      • Subclass Imidazolidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azolidines
• Subclass: Imidazolidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylimidazolidines
• Alternative Parents: Nitrobenzenes Nitroaromatic compounds Imidazolidinones Ureas Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylimidazolidine - Nitrobenzene - Nitroaromatic compound - Monocyclic benzene moiety - Imidazolidinone - Benzenoid - C-nitro compound - Carbonic acid derivative - Organic nitro compound - Urea - Organic oxoazanium - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Carbonyl group - Organic zwitterion - Organic oxygen compound - Organopnictogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylimidazolidines. These are polycyclic compounds containing an imidazoline substituted by a phenyl group.
• 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: 207.190 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 207.064 Da
• Monoisotopic Mass: 207.064 Da
• Topological Polar Surface Area: 78.200 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 276.000
• 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