6-Chloro-5-nitro-1,4-dihydropyrimidin-4-one - ≥97% , CAS No.3137-56-2

CAS: 3137-56-2 Cat. No.: C1305232 Molecular Weight: 175.53 EC Number: 867-777-3

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=NC(=C(C(=O)N1)[N+](=O)[O-])Cl
• IUPAC Name: 4-chloro-5-nitro-1H-pyrimidin-6-one
• InChIKey: MXCCPRWUTGSJRR-UHFFFAOYSA-N
• INCHI: 1S/C4H2ClN3O3/c5-3-2(8(10)11)4(9)7-1-6-3/h1H,(H,6,7,9)
• Molecular Weight: 175.53

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic 1,3-dipolar compounds
    • Class 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
• Class: Allyl-type 1,3-dipolar organic compounds
• Subclass: Organic nitro compounds
• Intermediate Tree Nodes: C-nitro compounds
• Direct Parent: Nitroaromatic compounds
• Alternative Parents: Pyrimidones Halopyrimidines Aryl chlorides Hydropyrimidines Vinylogous halides Vinylogous amides Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxoazanium compounds Organic oxides Hydrocarbon derivatives Organochlorides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitroaromatic compound - Halopyrimidine - Pyrimidone - Aryl chloride - Aryl halide - Hydropyrimidine - Pyrimidine - Heteroaromatic compound - Vinylogous halide - Vinylogous amide - Organic oxoazanium - Azacycle - Propargyl-type 1,3-dipolar organic compound - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Aromatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 175.530 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 174.978 Da
• Monoisotopic Mass: 174.978 Da
• Topological Polar Surface Area: 87.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 277.000
• 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