potassium 7-nitro-2-oxo-2H-chromene-3-carboxylate - ≥95% , CAS No.1890299-47-4

CAS: 1890299-47-4 Cat. No.: P975948 Molecular Weight: 273.240

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC2=C(C=C1[N+](=O)[O-])OC(=O)C(=C2)C(=O)[O-].[K+]
• IUPAC Name: potassium;7-nitro-2-oxochromene-3-carboxylate
• InChIKey: CZIRCEUETYJAPG-UHFFFAOYSA-M
• INCHI: 1S/C10H5NO6.K/c12-9(13)7-3-5-1-2-6(11(15)16)4-8(5)17-10(7)14;/h1-4H,(H,12,13);/q;+1/p-1
• Molecular Weight: 273.240

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Coumarins and derivatives

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Coumarins and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Coumarins and derivatives
• Alternative Parents: 1-benzopyrans Nitroaromatic compounds Pyranones and derivatives Benzenoids Heteroaromatic compounds Carboxylic acid salts Lactones Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Organic oxoazanium compounds Carboxylic acids Organooxygen compounds Hydrocarbon derivatives Organic oxides Organic potassium salts Organonitrogen compounds Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Coumarin - Benzopyran - 1-benzopyran - Nitroaromatic compound - Pyranone - Pyran - Benzenoid - Heteroaromatic compound - Carboxylic acid salt - Lactone - C-nitro compound - Organic nitro compound - Organic alkali metal salt - Organoheterocyclic compound - Carboxylic acid - Carboxylic acid derivative - Organic oxoazanium - Oxacycle - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organonitrogen compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Organic salt - Organic potassium salt - Organic cation - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).
• 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: 273.240 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 0
• Exact Mass: 272.968 Da
• Monoisotopic Mass: 272.968 Da
• Topological Polar Surface Area: 112.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 404.000
• 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: 2

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