(R)-2-chloro-1-(2-methyloxiran-2-ylmethyl)-4-nitroimidazole - ≥98% , CAS No.681490-93-7

CAS: 681490-93-7 Cat. No.: R1332140 Molecular Weight: 217.61 PubChem CID: 10443353

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1(CO1)CN2C=C(N=C2Cl)[N+](=O)[O-]
• IUPAC Name: 2-chloro-1-[[(2R)-2-methyloxiran-2-yl]methyl]-4-nitroimidazole
• InChIKey: SZMDGYNOADBVSR-SSDOTTSWSA-N
• INCHI: 1S/C7H8ClN3O3/c1-7(4-14-7)3-10-2-5(11(12)13)9-6(10)8/h2H,3-4H2,1H3/t7-/m1/s1
• Isomeric SMILES: C[C@]1(CO1)CN2C=C(N=C2Cl)[N+](=O)[O-]
• PubChem CID: 10443353
• Molecular Weight: 217.61

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Imidazoles
        • Level5 Substituted imidazoles
          • Level6 Nitroimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Imidazoles
• Intermediate Tree Nodes: Substituted imidazoles
• Direct Parent: Nitroimidazoles
• Alternative Parents: 1,2,4-trisubstituted imidazoles Nitroaromatic compounds Aryl chlorides Imidolactams N-substituted imidazoles Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Azacyclic compounds Dialkyl ethers Epoxides Organic oxoazanium compounds Hydrocarbon derivatives Organochlorides Organic salts Organonitrogen compounds Organic oxides Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1,2,4-trisubstituted-imidazole - Nitroaromatic compound - Nitroimidazole - Trisubstituted imidazole - Aryl chloride - Aryl halide - N-substituted imidazole - Imidolactam - Heteroaromatic compound - Organic nitro compound - C-nitro compound - Oxacycle - Azacycle - Dialkyl ether - Oxirane - Ether - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organohalogen compound - Organic oxygen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Organic salt - Organic cation - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitroimidazoles. These are compounds containing an imidazole ring which bears a nitro 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: 217.610 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 217.025 Da
• Monoisotopic Mass: 217.025 Da
• Topological Polar Surface Area: 76.200 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 259.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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