5-bromo-N-ethyl-3,4-dinitrothiophen-2-amine , CAS No.680212-43-5

CAS: 680212-43-5 Cat. No.: B1269722 Peso molecular: 296.1 PubChem CID: 2779554

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: CCNC1=C(C(=C(S1)Br)[N+](=O)[O-])[N+](=O)[O-]
• IUPAC Name: 5-bromo-N-ethyl-3,4-dinitrothiophen-2-amine
• InChIKey: RKMTTZCMSYZLQW-UHFFFAOYSA-N
• INCHI: 1S/C6H6BrN3O4S/c1-2-8-6-4(10(13)14)3(9(11)12)5(7)15-6/h8H,2H2,1H3
• Isómeros SMILES: CCNC1=C(C(=C(S1)Br)[N+](=O)[O-])[N+](=O)[O-]
• PubChem CID: 2779554
• Peso molecular: 296.1

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Thiophenes
      • Subclass Nitrothiophenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Thiophenes
• Subclass: Nitrothiophenes
• Intermediate Tree Nodes: Not available
• Direct Parent: 3-nitrothiophenes
• Alternative Parents: 3,4,5-trisubstituted-2-aminothiophenes Nitroaromatic compounds Secondary alkylarylamines Aryl bromides Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 3-nitrothiophene - 3,4,5-trisubstituted-2-aminothiophene - Nitroaromatic compound - Secondary aliphatic/aromatic amine - Aryl bromide - Aryl halide - 2-aminothiophene - Heteroaromatic compound - C-nitro compound - Organic nitro compound - Organic oxoazanium - Secondary amine - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic oxide - Organonitrogen compound - Organobromide - Amine - Organohalogen compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 3-nitrothiophenes. These are aromatic heterocyclic compound containing a nitro group attached to a thiophene ring a the 3-position.
• 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

Propiedades químicas y físicas

• Peso molecular: 296.100 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 294.926 Da
• Monoisotopic Mass: 294.926 Da
• Topological Polar Surface Area: 132.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 268.000
• 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