4-(4-(2-(4-chlorophenoxy)ethyl)piperazin-1-yl)-1-methyl-3-nitroquinolin-2(1H)-one , CAS No.383903-47-7

CAS: 383903-47-7 Cat. No.: C938353 Molecular Weight: 442.900

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CN1C2=CC=CC=C2C(=C(C1=O)[N+](=O)[O-])N3CCN(CC3)CCOC4=CC=C(C=C4)Cl
• IUPAC Name: 4-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-1-methyl-3-nitroquinolin-2-one
• InChIKey: VDJDONHIKKHKRG-UHFFFAOYSA-N
• INCHI: 1S/C22H23ClN4O4/c1-24-19-5-3-2-4-18(19)20(21(22(24)28)27(29)30)26-12-10-25(11-13-26)14-15-31-17-8-6-16(23)7-9-17/h2-9H,10-15H2,1H3
• Molecular Weight: 442.900

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: Pyridinylpiperazines N-arylpiperazines 4-aminoquinolines Hydroquinolones Hydroquinolines Dialkylarylamines Nitroaromatic compounds Phenol ethers Phenoxy compounds Aminopyridines and derivatives Alkyl aryl ethers Chlorobenzenes N-alkylpiperazines Pyridinones Aryl chlorides Vinylogous amides Heteroaromatic compounds Lactams Trialkylamines Organic oxoazanium compounds Azacyclic compounds Propargyl-type 1,3-dipolar organic compounds Organochlorides Organic oxides Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Nitroquinoline - N-arylpiperazine - Pyridinylpiperazine - Dihydroquinolone - Aminoquinoline - 4-aminoquinoline - Dihydroquinoline - Nitroaromatic compound - Dialkylarylamine - Phenol ether - Phenoxy compound - Tertiary aliphatic/aromatic amine - Halobenzene - Alkyl aryl ether - Aminopyridine - Pyridinone - N-alkylpiperazine - Chlorobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - 1,4-diazinane - Piperazine - Pyridine - Benzenoid - Vinylogous amide - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Lactam - C-nitro compound - Organic nitro compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Ether - Azacycle - Organic oxoazanium - Amine - Organopnictogen compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organochloride - Organooxygen compound - Organohalogen compound - 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: 442.900 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 442.141 Da
• Monoisotopic Mass: 442.141 Da
• Topological Polar Surface Area: 81.800 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 696.000
• 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