2,6-diamino-4-(4-nitrophenyl)-4H-thiopyran-3,5-dicarbonitrile - ≥95% , CAS No.127118-57-4

CAS: 127118-57-4 Cat. No.: D1059117 Molecular Weight: 299.310

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1C2C(=C(SC(=C2C#N)N)N)C#N)[N+](=O)[O-]
• IUPAC Name: 2,6-diamino-4-(4-nitrophenyl)-4H-thiopyran-3,5-dicarbonitrile
• InChIKey: BFNUGJIXTMHBIE-UHFFFAOYSA-N
• INCHI: 1S/C13H9N5O2S/c14-5-9-11(10(6-15)13(17)21-12(9)16)7-1-3-8(4-2-7)18(19)20/h1-4,11H,16-17H2
• Molecular Weight: 299.310

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Nitrobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Nitroaromatic compounds Thiopyrans Ketene acetals Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Nitriles Organopnictogen compounds Organic zwitterions Organic oxides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitrobenzene - Nitroaromatic compound - Thiopyran - Ketene acetal or derivatives - C-nitro compound - Organic nitro compound - Carbonitrile - Nitrile - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organoheterocyclic compound - Organonitrogen compound - Primary aliphatic amine - Organic oxide - Organic zwitterion - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro 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

Chemical and Physical Properties

• Molecular Weight: 299.310 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 1
• Exact Mass: 299.048 Da
• Monoisotopic Mass: 299.048 Da
• Topological Polar Surface Area: 171.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 584.000
• 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