1-methyl-3-nitro-4-(((tetrahydrofuran-2-yl)methyl)amino)quinolin-2(1H)-one , CAS No.313480-22-7

CAS: 313480-22-7 Cat. No.: M999998 Molecular Weight: 303.310

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CN1C2=CC=CC=C2C(=C(C1=O)[N+](=O)[O-])NCC3CCCO3
• IUPAC Name: 1-methyl-3-nitro-4-(oxolan-2-ylmethylamino)quinolin-2-one
• InChIKey: OXFMCQCXTYOOQV-UHFFFAOYSA-N
• INCHI: 1S/C15H17N3O4/c1-17-12-7-3-2-6-11(12)13(14(15(17)19)18(20)21)16-9-10-5-4-8-22-10/h2-3,6-7,10,16H,4-5,8-9H2,1H3
• Molecular Weight: 303.310

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: 4-aminoquinolines Hydroquinolones Hydroquinolines Nitroaromatic compounds Aminopyridines and derivatives Secondary alkylarylamines Pyridinones Benzenoids Vinylogous amides Tetrahydrofurans Heteroaromatic compounds Lactams Oxacyclic compounds Azacyclic compounds Dialkyl ethers Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Nitroquinoline - Aminoquinoline - 4-aminoquinoline - Dihydroquinolone - Dihydroquinoline - Nitroaromatic compound - Aminopyridine - Secondary aliphatic/aromatic amine - Pyridinone - Benzenoid - Pyridine - Vinylogous amide - Tetrahydrofuran - Heteroaromatic compound - Lactam - Organic nitro compound - C-nitro compound - Dialkyl ether - Ether - Oxacycle - Azacycle - Organic oxoazanium - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Secondary amine - Organic oxygen compound - Amine - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - 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: 303.310 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 303.122 Da
• Monoisotopic Mass: 303.122 Da
• Topological Polar Surface Area: 87.400 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 500.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1