3-Nitropyrrole - ≥97% , CAS No.5930-94-9

CAS: 5930-94-9 Cat. No.: N139048 分子式: C₄H₄N₂O₂ 分子量: 112.09

GRADE & PURITY ≥97%

Synonyms

MFCD00059714 | DTXSID80208042 | AS-31257 | Beta-Nitropyrrole | SCHEMBL28818 | 3-Nitro-1H-pyrrole # | 3-nitro-1H-pyrole | A832259 | 1H-Pyrrole, 3-nitro- | N0502 | SY004596 | 3-Nitropyrrole | InChI=1/C4H4N2O2/c7-6(8)4-1-2-5-3-4/h1-3,5H | AMY14174 | AC-4409

Storage

Room temperature

Shipped In

Normal

Specifications

同義語

MFCD00059714 | DTXSID80208042 | AS-31257 | Beta-Nitropyrrole | SCHEMBL28818 | 3-Nitro-1H-pyrrole # | 3-nitro-1H-pyrole | A832259 | 1H-Pyrrole, 3-nitro- | N0502 | SY004596 | 3-Nitropyrrole | InChI=1/C4H4N2O2/c7-6(8)4-1-2-5-3-4/h1-3,5H | AMY14174 | AC-4409

仕様と純度

≥97%

保管条件

Room temperature

入荷

Normal

純度

≥97%

名前と識別子

• パブケム・シド: 488188194
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/488188194
• カノニカル・スマイル: C1=CNC=C1[N+](=O)[O-]
• IUPAC Name: 3-nitro-1H-pyrrole
• InChIKey: LOJNBPNACKZWAI-UHFFFAOYSA-N
• INCHI: 1S/C4H4N2O2/c7-6(8)4-1-2-5-3-4/h1-3,5H
• 異性体SMILES: C1=CNC=C1[N+](=O)[O-]
• 分子量: 112.09
• Reaxy-Rn: 2348
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2348&ln=

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: Substituted pyrroles Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitroaromatic compound - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Azacycle - Organoheterocyclic compound - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - 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

関連ターゲット（非人間）

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作用メカニズム

化学的性質と物理的性質

• 溶解度: Soluble in Methanol
• 融点（°C）: 100 °C
• 分子量: 112.090 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 112.027 Da
• Monoisotopic Mass: 112.027 Da
• Topological Polar Surface Area: 61.600 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 98.700
• 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

よくある質問

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 5930-94-9, the molecular formula is C4H4N2O2, and the molecular weight is 112.09 g/mol. InChIKey LOJNBPNACKZWAI-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.