4-((4-methoxyphenyl)amino)-1-methyl-3-nitroquinolin-2(1H)-one , CAS No.313276-30-1

CAS: 313276-30-1 Cat. No.: M967996 Peso molecular: 325.320

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CN1C2=CC=CC=C2C(=C(C1=O)[N+](=O)[O-])NC3=CC=C(C=C3)OC
• IUPAC Name: 4-(4-methoxyanilino)-1-methyl-3-nitroquinolin-2-one
• InChIKey: WUZQCPFHVKSIDH-UHFFFAOYSA-N
• INCHI: 1S/C17H15N3O4/c1-19-14-6-4-3-5-13(14)15(16(17(19)21)20(22)23)18-11-7-9-12(24-2)10-8-11/h3-10,18H,1-2H3
• Peso molecular: 325.320

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Quinolines and derivatives
• Subclass: Nitroquinolines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitroquinolines and derivatives
• Alternative Parents: 4-aminoquinolines Hydroquinolones Hydroquinolines Aminophenyl ethers Methoxyanilines Phenoxy compounds Anisoles Nitroaromatic compounds Methoxybenzenes Pyridinones Alkyl aryl ethers Aminopyridines and derivatives Vinylogous amides Heteroaromatic compounds Lactams Secondary amines Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organopnictogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Nitroquinoline - Dihydroquinolone - 4-aminoquinoline - Aminoquinoline - Dihydroquinoline - Aminophenyl ether - Methoxyaniline - Nitroaromatic compound - Anisole - Methoxybenzene - Aniline or substituted anilines - Phenoxy compound - Phenol ether - Alkyl aryl ether - Pyridinone - Aminopyridine - Monocyclic benzene moiety - Pyridine - Benzenoid - Heteroaromatic compound - Vinylogous amide - C-nitro compound - Lactam - Organic nitro compound - Ether - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Secondary amine - Organic oxygen compound - Amine - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Organic zwitterion - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 325.320 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 325.106 Da
• Monoisotopic Mass: 325.106 Da
• Topological Polar Surface Area: 87.400 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 534.000
• 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