nifurzide - Moligand™ , CAS No.39978-42-2

CAS: 39978-42-2 Cat. No.: N612299 PubChem CID: 9571044

GRADE & PURITY Moligand™

Synonyms

5-Nitro-2-thiophenecarboxylic acid (3-(5-nitro-2-furanyl)-2-propenylidine)hydrazide | 5-Nitro-N'-(3-(5-nitro-2-furyl)allyliden)-2-thiophencarbohydrazid | Nifurzide | UNII-Z35R6K4C26 | BRN 1331076 | Ricridene | Ricridene (TN) | SCHEMBL467247 | NIFURZIDE [W

Storage

Room temperature

Specifications

Sinónimos

5-Nitro-2-thiophenecarboxylic acid (3-(5-nitro-2-furanyl)-2-propenylidine)hydrazide | 5-Nitro-N'-(3-(5-nitro-2-furyl)allyliden)-2-thiophencarbohydrazid | Nifurzide | UNII-Z35R6K4C26 | BRN 1331076 | Ricridene | Ricridene (TN) | SCHEMBL467247 | NIFURZIDE [W

Especificaciones y pureza

Moligand™

Condiciones de almacenamiento de almacenamiento

Room temperature

Grado

Moligand™

Nombres e identificadores

• Sonrisas canónicas: c1c(oc(c1)[N+](=O)[O-])/C=C/C=N/NC(=O)c1ccc(s1)[N+](=O)[O-]
• IUPAC Name: 5-nitro-N-[[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]thiophene-2-carboxamide
• InChIKey: IDUMOVRJNBNOTR-BIZLIJPVSA-N
• INCHI: 1S/C12H8N4O6S/c17-12(9-4-6-11(23-9)16(20)21)14-13-7-1-2-8-3-5-10(22-8)15(18)19/h1-7H,(H,14,17)/b2-1+,13-7+
• Isómeros SMILES: C1=C(OC(=C1)[N+](=O)[O-])/C=C/C=N/NC(=O)C2=CC=C(S2)[N+](=O)[O-]
• PubChem CID: 9571044

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: 2-nitrothiophenes
• Alternative Parents: Thiophene carboxamides Nitrofurans Nitroaromatic compounds 2,5-disubstituted thiophenes Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Organic oxoazanium compounds Carboxylic acids and derivatives Organooxygen compounds Organonitrogen compounds Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-nitrothiophene - Nitroaromatic compound - 2-nitrofuran - Thiophene carboxamide - Thiophene carboxylic acid or derivatives - 2,5-disubstituted thiophene - Furan - Heteroaromatic compound - C-nitro compound - Organic nitro compound - Carboxylic acid derivative - Organic oxoazanium - Oxacycle - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic salt - Organic zwitterion - Organic oxygen compound - Organic oxide - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 2-nitrothiophenes. These are aromatic heterocyclic compound containing a nitro group attached to a thiophene ring a the 2-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: 336.280 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 4
• Exact Mass: 336.016 Da
• Monoisotopic Mass: 336.016 Da
• Topological Polar Surface Area: 174.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 529.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 2
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 2
• Covalently-Bonded Unit Count: 1