Sbb009397 - ≥95% , CAS No.105958-58-5

CAS: 105958-58-5 Cat. No.: S1330821 分子式: C₆H₈N₄O₄ 分子量: 200.154 PubChem CID: 3156651

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

仕様と純度

≥95%

保管条件

Room temperature

入荷

Normal

純度

≥95%

名前と識別子

• カノニカル・スマイル: COC(=O)CCN1C=NC(=N1)[N+](=O)[O-]
• IUPAC Name: methyl 3-(3-nitro-1,2,4-triazol-1-yl)propanoate
• InChIKey: FIJGITPHCVSQPP-UHFFFAOYSA-N
• INCHI: 1S/C6H8N4O4/c1-14-5(11)2-3-9-4-7-6(8-9)10(12)13/h4H,2-3H2,1H3
• 異性体SMILES: COC(=O)CCN1C=NC(=N1)[N+](=O)[O-]
• PubChem CID: 3156651
• 分子量: 200.154

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic 1,3-dipolar compounds
    • 分類 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
• 分類: Allyl-type 1,3-dipolar organic compounds
• Subclass: Organic nitro compounds
• Intermediate Tree Nodes: C-nitro compounds
• Direct Parent: Nitroaromatic compounds
• Alternative Parents: Triazoles Methyl esters Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Azacyclic compounds Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitroaromatic compound - Azole - 1,2,4-triazole - Methyl ester - Heteroaromatic compound - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic oxoazanium - Propargyl-type 1,3-dipolar organic compound - Organoheterocyclic compound - Azacycle - Organic oxide - Organooxygen compound - Organonitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic salt - Organic oxygen compound - Organic nitrogen compound - Organic cation - Aromatic heteromonocyclic compound
• 説明: 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

化学的性質と物理的性質

• 分子量: 200.150 g/mol
• XLogP3: 0.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 200.055 Da
• Monoisotopic Mass: 200.055 Da
• Topological Polar Surface Area: 103.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 228.000
• 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