4-(4-Nitrophenyl)-2-piperazinone - ≥95% , CAS No.223785-99-7

CAS: 223785-99-7 Cat. No.: P692182 Molecular Weight: 221.21 PubChem CID: 18521992

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Product Properties

• ALogP: 1

Names and Identifiers

• Canonical Smiles: C1CN(CC(=O)N1)C2=CC=C(C=C2)[N+](=O)[O-]
• IUPAC Name: 4-(4-nitrophenyl)piperazin-2-one
• InChIKey: XJZGRBZMXHGFCB-UHFFFAOYSA-N
• INCHI: 1S/C10H11N3O3/c14-10-7-12(6-5-11-10)8-1-3-9(4-2-8)13(15)16/h1-4H,5-7H2,(H,11,14)
• Isomeric SMILES: C1CN(CC(=O)N1)C2=CC=C(C=C2)[N+](=O)[O-]
• PubChem CID: 18521992
• Molecular Weight: 221.21

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperazines
• Alternative Parents: Alpha amino acid amides N-arylpiperazines Nitrobenzenes Aniline and substituted anilines Dialkylarylamines Nitroaromatic compounds Lactams Secondary carboxylic acid amides Azacyclic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organic oxides Organopnictogen compounds Hydrocarbon derivatives Carbonyl compounds Organic salts Organic zwitterions
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid amide - Phenylpiperazine - N-arylpiperazine - Alpha-amino acid or derivatives - Nitrobenzene - Nitroaromatic compound - Tertiary aliphatic/aromatic amine - Aniline or substituted anilines - Dialkylarylamine - Monocyclic benzene moiety - Benzenoid - Amino acid or derivatives - Carboxamide group - Lactam - C-nitro compound - Secondary carboxylic acid amide - Tertiary amine - Organic nitro compound - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Organic oxoazanium - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Amine - Organonitrogen compound - Organic oxygen compound - Organopnictogen compound - Carbonyl group - Organic zwitterion - Organic salt - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to 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: 221.210 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 221.08 Da
• Monoisotopic Mass: 221.08 Da
• Topological Polar Surface Area: 78.200 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 282.000
• 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