2-(4-Morpholinyl)-8-nitroquinoline , CAS No.292053-56-6

CAS: 292053-56-6 Cat. No.: M1322755 PubChem CID: 2905409

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1COCCN1C2=NC3=C(C=CC=C3[N+](=O)[O-])C=C2
• IUPAC Name: 4-(8-nitroquinolin-2-yl)morpholine
• InChIKey: NPRXCEZJOJIUJD-UHFFFAOYSA-N
• INCHI: 1S/C13H13N3O3/c17-16(18)11-3-1-2-10-4-5-12(14-13(10)11)15-6-8-19-9-7-15/h1-5H,6-9H2
• Isomeric SMILES: C1COCCN1C2=NC3=C(C=CC=C3[N+](=O)[O-])C=C2
• Alternate CAS: 292053-56-6
• PubChem CID: 2905409

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Quinolines and derivatives
      • Subclass Aminoquinolines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Aminoquinolines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Aminoquinolines and derivatives
• Alternative Parents: Nitroaromatic compounds Dialkylarylamines Aminopyridines and derivatives Morpholines Imidolactams Benzenoids Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Organic oxoazanium compounds Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aminoquinoline - Nitroaromatic compound - Dialkylarylamine - Aminopyridine - Morpholine - Oxazinane - Pyridine - Benzenoid - Imidolactam - Heteroaromatic compound - C-nitro compound - Organic nitro compound - Dialkyl ether - Ether - Organic oxoazanium - Oxacycle - Azacycle - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as aminoquinolines and derivatives. These are organic compounds containing an amino group attached to a quinoline ring system.
• 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: 259.260 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 259.096 Da
• Monoisotopic Mass: 259.096 Da
• Topological Polar Surface Area: 71.200 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 328.000
• 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