N-[4-(4-acetamido-3-nitrophenoxy)-2-nitrophenyl]acetamide , CAS No.3070-87-9

CAS: 3070-87-9 Cat. No.: N939351 Molecular Weight: 374.300

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(=O)NC1=C(C=C(C=C1)OC2=CC(=C(C=C2)NC(=O)C)[N+](=O)[O-])[N+](=O)[O-]
• IUPAC Name: N-[4-(4-acetamido-3-nitrophenoxy)-2-nitrophenyl]acetamide
• InChIKey: YIYVAKQNGDFWDA-UHFFFAOYSA-N
• INCHI: 1S/C16H14N4O7/c1-9(21)17-13-5-3-11(7-15(13)19(23)24)27-12-4-6-14(18-10(2)22)16(8-12)20(25)26/h3-8H,1-2H3,(H,17,21)(H,18,22)
• Molecular Weight: 374.300

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: Diarylethers Acetanilides Nitrobenzenes N-acetylarylamines Phenoxy compounds Phenol ethers Nitroaromatic compounds Acetamides Secondary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylether - Diaryl ether - Acetanilide - N-acetylarylamine - Anilide - Nitrobenzene - Phenoxy compound - Nitroaromatic compound - N-arylamide - Phenol ether - Acetamide - Organic nitro compound - Secondary carboxylic acid amide - C-nitro compound - Carboxamide group - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Ether - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic zwitterion - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether 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: 374.300 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 374.086 Da
• Monoisotopic Mass: 374.086 Da
• Topological Polar Surface Area: 159.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 538.000
• 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