Ethanol, 2,2'-[[4-[2-(3,5-dinitro-2-thienyl)diazenyl]phenyl]imino]bis-, 1,1'-diacetate , CAS No.42783-06-2

CAS: 42783-06-2 Cat. No.: E939176 Molecular Weight: 465.400 EC Number: 255-940-6

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(=O)OCCN(CCOC(=O)C)C1=CC=C(C=C1)N=NC2=C(C=C(S2)[N+](=O)[O-])[N+](=O)[O-]
• IUPAC Name: 2-[N-(2-acetyloxyethyl)-4-[(3,5-dinitrothiophen-2-yl)diazenyl]anilino]ethyl acetate
• InChIKey: YPNBSXJSFUWYMV-UHFFFAOYSA-N
• INCHI: 1S/C18H19N5O8S/c1-12(24)30-9-7-21(8-10-31-13(2)25)15-5-3-14(4-6-15)19-20-18-16(22(26)27)11-17(32-18)23(28)29/h3-6,11H,7-10H2,1-2H3
• Molecular Weight: 465.400

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Thiophenes
• Subclass: Nitrothiophenes
• Intermediate Tree Nodes: Not available
• Direct Parent: 3-nitrothiophenes
• Alternative Parents: 2-nitrothiophenes Nitroaromatic compounds Dialkylarylamines Aniline and substituted anilines 2,3,5-trisubstituted thiophenes Dicarboxylic acids and derivatives Heteroaromatic compounds Carboxylic acid esters Azo compounds Amino acids and derivatives Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 3-nitrothiophene - 2-nitrothiophene - Nitroaromatic compound - Aniline or substituted anilines - Dialkylarylamine - 2,3,5-trisubstituted thiophene - Tertiary aliphatic/aromatic amine - Benzenoid - Dicarboxylic acid or derivatives - Monocyclic benzene moiety - Heteroaromatic compound - Organic nitro compound - Tertiary amine - C-nitro compound - Carboxylic acid ester - Azo compound - Amino acid or derivatives - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic zwitterion - Organooxygen compound - Organonitrogen compound - Carbonyl group - Amine - Aromatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 465.400 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 11
• Exact Mass: 465.095 Da
• Monoisotopic Mass: 465.095 Da
• Topological Polar Surface Area: 200.000 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 684.000
• 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