4-Hydroxy-6-nitro-3-quinolinecarboxylic acid - ≥98% , CAS No.35973-24-1

CAS: 35973-24-1 Cat. No.: H1069363 Molecular Weight: 234.160

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC2=C(C=C1[N+](=O)[O-])C(=O)C(=CN2)C(=O)O
• IUPAC Name: 6-nitro-4-oxo-1H-quinoline-3-carboxylic acid
• InChIKey: HVEINHUJRQCZNZ-UHFFFAOYSA-N
• INCHI: 1S/C10H6N2O5/c13-9-6-3-5(12(16)17)1-2-8(6)11-4-7(9)10(14)15/h1-4H,(H,11,13)(H,14,15)
• Molecular Weight: 234.160

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: Quinoline carboxylic acids Hydroquinolones Hydroquinolines Pyridinecarboxylic acids Nitroaromatic compounds Benzenoids Vinylogous amides Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Carboxylic acids Organic oxoazanium compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Nitroquinoline - Quinoline-3-carboxylic acid - Dihydroquinolone - Dihydroquinoline - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Nitroaromatic compound - Pyridine - Benzenoid - Heteroaromatic compound - Vinylogous amide - Organic nitro compound - C-nitro compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Azacycle - Organic 1,3-dipolar compound - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxoazanium - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organic oxide - Organopnictogen compound - Hydrocarbon derivative - Organic nitrogen 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: 234.160 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 234.028 Da
• Monoisotopic Mass: 234.028 Da
• Topological Polar Surface Area: 112.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 411.000
• 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