3,5-Dinitrophenyl 4-(2-pyridyl)piperazinyl ketone , CAS No.923173-81-3

CAS: 923173-81-3 Cat. No.: D1271889 Molecular Weight: 357.33 PubChem CID: 5110052

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1CN(CCN1C2=CC=CC=N2)C(=O)C3=CC(=CC(=C3)[N+](=O)[O-])[N+](=O)[O-]
• IUPAC Name: (3,5-dinitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
• InChIKey: IHNLEZUFSZIHTI-UHFFFAOYSA-N
• INCHI: 1S/C16H15N5O5/c22-16(12-9-13(20(23)24)11-14(10-12)21(25)26)19-7-5-18(6-8-19)15-3-1-2-4-17-15/h1-4,9-11H,5-8H2
• Isomeric SMILES: C1CN(CCN1C2=CC=CC=N2)C(=O)C3=CC(=CC(=C3)[N+](=O)[O-])[N+](=O)[O-]
• PubChem CID: 5110052
• Molecular Weight: 357.33

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: Pyridinylpiperazines
• Alternative Parents: N-arylpiperazines Benzamides Nitrobenzenes Benzoyl derivatives Dialkylarylamines Nitroaromatic compounds Aminopyridines and derivatives Imidolactams Tertiary carboxylic acid amides Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxoazanium compounds Organic oxides Organooxygen compounds Hydrocarbon derivatives Organic salts Organic zwitterions
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridinylpiperazine - N-arylpiperazine - Benzamide - Benzoic acid or derivatives - Nitrobenzene - Nitroaromatic compound - Benzoyl - Dialkylarylamine - Aminopyridine - Monocyclic benzene moiety - Pyridine - Benzenoid - Imidolactam - Tertiary carboxylic acid amide - Heteroaromatic compound - Organic nitro compound - Carboxamide group - C-nitro compound - Allyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Azacycle - Carboxylic acid derivative - Organic oxoazanium - Organic nitrogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Amine - Organic oxide - Hydrocarbon derivative - Organic zwitterion - Organic salt - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridinylpiperazines. These are compounds containing a pyridinylpiperazine skeleton, which consists of a pyridine linked (not fused) to a piperazine by a bond by a single bond that is not part of a ring.
• 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: 357.320 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 357.107 Da
• Monoisotopic Mass: 357.107 Da
• Topological Polar Surface Area: 128.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 518.000
• 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