6-Fluoro-4-hydroxy-3-nitroquinoline - ≥97% , CAS No.628284-75-3

CAS: 628284-75-3 Cat. No.: F1359520 Molecular Weight: 208.148 PubChem CID: 27282235

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC2=C(C=C1F)C(=O)C(=CN2)[N+](=O)[O-]
• IUPAC Name: 6-fluoro-3-nitro-1H-quinolin-4-one
• InChIKey: TURQNAASNNGCEW-UHFFFAOYSA-N
• INCHI: 1S/C9H5FN2O3/c10-5-1-2-7-6(3-5)9(13)8(4-11-7)12(14)15/h1-4H,(H,11,13)
• Isomeric SMILES: C1=CC2=C(C=C1F)C(=O)C(=CN2)[N+](=O)[O-]
• PubChem CID: 27282235
• Molecular Weight: 208.148

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: Fluoroquinolones Haloquinolines Hydroquinolones Hydroquinolines Nitroaromatic compounds Pyridines and derivatives Aryl fluorides Benzenoids Vinylogous amides Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxoazanium compounds Organooxygen compounds Hydrocarbon derivatives Organic oxides Organic salts Organofluorides Organonitrogen compounds Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Nitroquinoline - Fluoroquinolone - Haloquinoline - Dihydroquinolone - Dihydroquinoline - Nitroaromatic compound - Aryl fluoride - Aryl halide - Pyridine - Benzenoid - Heteroaromatic compound - Vinylogous amide - Organic nitro compound - 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 salt - Organic nitrogen compound - Organofluoride - Organonitrogen compound - Organohalogen compound - Hydrocarbon derivative - Organooxygen compound - Organic oxide - Organic oxygen compound - 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: 208.150 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 208.028 Da
• Monoisotopic Mass: 208.028 Da
• Topological Polar Surface Area: 74.900 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 337.000
• 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