1-benzyl-4-hydroxy-3-nitroquinolin-2(1H)-one , CAS No.62756-08-5

CAS: 62756-08-5 Cat. No.: B1031593 Molecular Weight: 296.280

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)CN2C3=CC=CC=C3C(=C(C2=O)[N+](=O)[O-])O
• IUPAC Name: 1-benzyl-4-hydroxy-3-nitroquinolin-2-one
• InChIKey: XFKRUWXHZGOBAT-UHFFFAOYSA-N
• INCHI: 1S/C16H12N2O4/c19-15-12-8-4-5-9-13(12)17(16(20)14(15)18(21)22)10-11-6-2-1-3-7-11/h1-9,19H,10H2
• Molecular Weight: 296.280

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Quinolines and derivatives
      • Subclass 1-benzylquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: 1-benzylquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-benzylquinolines
• Alternative Parents: Nitroquinolines and derivatives Hydroxyquinolones Hydroquinolones Hydroxyquinolines Hydroquinolines Nitroaromatic compounds Hydroxypyridines Pyridinones Benzene and substituted derivatives Vinylogous acids Heteroaromatic compounds Lactams Organic oxoazanium compounds Azacyclic compounds Propargyl-type 1,3-dipolar organic compounds Organic salts Organic oxides Organonitrogen compounds Organooxygen compounds Hydrocarbon derivatives Organic zwitterions
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-benzylquinoline - Nitroquinoline - Hydroxyquinolone - Dihydroquinolone - Hydroxyquinoline - Dihydroquinoline - Nitroaromatic compound - Hydroxypyridine - Pyridinone - Monocyclic benzene moiety - Pyridine - Benzenoid - Heteroaromatic compound - Vinylogous acid - Lactam - C-nitro compound - Organic nitro compound - Organic 1,3-dipolar compound - Organic oxoazanium - Azacycle - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic salt - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic zwitterion - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 1-benzylquinolines. These are organic aromatic compounds containing a quinoline that is substituted at the 1-position by a benzyl 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: 296.280 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 296.08 Da
• Monoisotopic Mass: 296.08 Da
• Topological Polar Surface Area: 86.400 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 491.000
• 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