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

CAS: 5930-94-9 Cat. No.: N139048 Molecular Weight: 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

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

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488188194
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488188194
• Canonical Smiles: 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
• Isomeric SMILES: C1=CNC=C1[N+](=O)[O-]
• Molecular Weight: 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
    • 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: 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
• 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

Associated Targets(non-human)

Staphylococcus aureus (210822 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in Methanol
• Melt Point(°C): 100 °C
• Molecular Weight: 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

References

1. Fu Fengping, He Qian, Zhao Shizheng, Zhu Ting, Liao Fang.  (2021)  Synthesis of photoluminescent m-phenylenediamine-Rhodamine B copolymer dots: selective ultrahigh photocatalytic performance for catalytic reduction of nitro-compound.  RESEARCH ON CHEMICAL INTERMEDIATES,  47  (10): (4173-4192).  [PMID:] [10.1007/s11164-021-04512-9]