4-Hydroxy-7-Methoxy-6-Nitroquinoline-3-Carbonitrile - ≥95% , CAS No.492456-52-7

CAS: 492456-52-7 Cat. No.: H725328 Molecular Weight: 245.2 PubChem CID: 10977709

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC1=C(C=C2C(=C1)NC=C(C2=O)C#N)[N+](=O)[O-]
• IUPAC Name: 7-methoxy-6-nitro-4-oxo-1H-quinoline-3-carbonitrile
• InChIKey: KTZRTSATHWBRBI-UHFFFAOYSA-N
• INCHI: 1S/C11H7N3O4/c1-18-10-3-8-7(2-9(10)14(16)17)11(15)6(4-12)5-13-8/h2-3,5H,1H3,(H,13,15)
• Isomeric SMILES: COC1=C(C=C2C(=C1)NC=C(C2=O)C#N)[N+](=O)[O-]
• PubChem CID: 10977709
• Molecular Weight: 245.2

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: Hydroquinolones Hydroquinolines Methoxyanilines Anisoles Nitroaromatic compounds Alkyl aryl ethers Pyridines and derivatives Vinylogous amides Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Nitriles Hydrocarbon derivatives Organic oxides Organic salts Organic zwitterions
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Nitroquinoline - Dihydroquinolone - Dihydroquinoline - Methoxyaniline - Nitroaromatic compound - Anisole - Phenol ether - Alkyl aryl ether - Pyridine - Benzenoid - Heteroaromatic compound - Vinylogous amide - C-nitro compound - Organic nitro compound - Allyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Ether - Azacycle - Carbonitrile - Nitrile - Organic oxoazanium - Organic salt - Hydrocarbon derivative - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organic oxide - Cyanide - Organic oxygen compound - Organic zwitterion - 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: 245.190 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 245.044 Da
• Monoisotopic Mass: 245.044 Da
• Topological Polar Surface Area: 108.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 459.000
• 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