1-ethyl-4-(4-methylpiperidin-1-yl)-3-nitroquinolin-2(1H)-one , CAS No.500198-48-1

CAS: 500198-48-1 Cat. No.: E949274 Molecular Weight: 315.370

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCN1C2=CC=CC=C2C(=C(C1=O)[N+](=O)[O-])N3CCC(CC3)C
• IUPAC Name: 1-ethyl-4-(4-methylpiperidin-1-yl)-3-nitroquinolin-2-one
• InChIKey: ZJTDUGXANJCHPU-UHFFFAOYSA-N
• INCHI: 1S/C17H21N3O3/c1-3-19-14-7-5-4-6-13(14)15(16(17(19)21)20(22)23)18-10-8-12(2)9-11-18/h4-7,12H,3,8-11H2,1-2H3
• Molecular Weight: 315.370

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Quinolines and derivatives
      • Subclass Nitroquinolines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Nitroquinolines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitroquinolines and derivatives
• Alternative Parents: 4-aminoquinolines Hydroquinolones Hydroquinolines Dialkylarylamines Nitroaromatic compounds Pyridinones Aminopyridines and derivatives Piperidines Benzenoids Vinylogous amides Heteroaromatic compounds Lactams Organic oxoazanium compounds Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxides Hydrocarbon derivatives Organic salts Organooxygen compounds Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Nitroquinoline - Aminoquinoline - 4-aminoquinoline - Dihydroquinolone - Dihydroquinoline - Nitroaromatic compound - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Aminopyridine - Pyridinone - Piperidine - Pyridine - Benzenoid - Heteroaromatic compound - Vinylogous amide - Lactam - C-nitro compound - Organic nitro compound - Tertiary amine - Organic 1,3-dipolar compound - Organic oxoazanium - Azacycle - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic salt - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organic cation - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as nitroquinolines and derivatives. These are compounds containing a nitro group attached to a quinoline moiety.
• 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: 315.370 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 315.158 Da
• Monoisotopic Mass: 315.158 Da
• Topological Polar Surface Area: 69.400 Ų
• Heavy Atom Count: 23
• 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