2-Bromo-6-hydroxy-3-nitropyridine , CAS No.623563-76-8

CAS: 623563-76-8 Cat. No.: B993123 분자식: C₅H₃BrN₂O₃ 분자량: 218.990

Storage

Room temperature

Specifications

보관 조건

Room temperature

이름과 식별자

• 정식 스마일: C1=CC(=O)NC(=C1[N+](=O)[O-])Br
• IUPAC Name: 6-bromo-5-nitro-1H-pyridin-2-one
• InChIKey: RCFCOAZLLFZYKI-UHFFFAOYSA-N
• INCHI: 1S/C5H3BrN2O3/c6-5-3(8(10)11)1-2-4(9)7-5/h1-2H,(H,7,9)
• 분자량: 218.990

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic 1,3-dipolar compounds
    • 분류 Allyl-type 1,3-dipolar organic compounds
      • Subclass Organic nitro compounds
        • Level5 C-nitro compounds
          • Level6 Nitroaromatic compounds

• Kingdom: Organic compounds
• Superclass: Organic 1,3-dipolar compounds
• 분류: Allyl-type 1,3-dipolar organic compounds
• Subclass: Organic nitro compounds
• Intermediate Tree Nodes: C-nitro compounds
• Direct Parent: Nitroaromatic compounds
• Alternative Parents: Pyridinones 2-halopyridines Dihydropyridines Aryl bromides Heteroaromatic compounds Lactams Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxoazanium compounds Organooxygen compounds Hydrocarbon derivatives Organic oxides Organic salts Organobromides Organonitrogen compounds Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitroaromatic compound - 2-halopyridine - Dihydropyridine - Pyridinone - Aryl bromide - Aryl halide - Hydropyridine - Pyridine - Heteroaromatic compound - Lactam - Propargyl-type 1,3-dipolar organic compound - Azacycle - Organic oxoazanium - Organoheterocyclic compound - Organic salt - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organic cation - Aromatic heteromonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as nitroaromatic compounds. These are c-nitro compounds where the nitro group is C-substituted with an aromatic group.
• 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

화학 및 물리적 특성

• 분자량: 218.990 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 217.933 Da
• Monoisotopic Mass: 217.933 Da
• Topological Polar Surface Area: 74.900 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 276.000
• 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