4-Chloro-1-ethyl-3-nitro-2-quinolinone - ≥97% , CAS No.433310-26-0

CAS: 433310-26-0 Cat. No.: C1042790 Molecular Weight: 252.650

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CCN1C2=CC=CC=C2C(=C(C1=O)[N+](=O)[O-])Cl
• IUPAC Name: 4-chloro-1-ethyl-3-nitroquinolin-2-one
• InChIKey: FIUNXRLMZHVJPJ-UHFFFAOYSA-N
• INCHI: 1S/C11H9ClN2O3/c1-2-13-8-6-4-3-5-7(8)9(12)10(11(13)15)14(16)17/h3-6H,2H2,1H3
• Molecular Weight: 252.650

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: Chloroquinolines Hydroquinolones Hydroquinolines Nitroaromatic compounds Pyridinones Aryl chlorides Benzenoids Vinylogous halides Heteroaromatic compounds Lactams Azacyclic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organochlorides Organonitrogen compounds Organooxygen compounds Hydrocarbon derivatives Organopnictogen compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Nitroquinoline - Dihydroquinolone - Haloquinoline - Chloroquinoline - Dihydroquinoline - Nitroaromatic compound - Pyridinone - Aryl chloride - Aryl halide - Pyridine - Benzenoid - Vinylogous halide - Heteroaromatic compound - Organic nitro compound - Lactam - C-nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Azacycle - Organic oxoazanium - Organic nitrogen compound - Organochloride - Organohalogen compound - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - 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: 252.650 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 252.03 Da
• Monoisotopic Mass: 252.03 Da
• Topological Polar Surface Area: 66.100 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 389.000
• 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