N-(4-morpholinophenyl)-2,4-dinitroaniline , CAS No.300375-20-6

CAS: 300375-20-6 Cat. No.: N999991 Fórmula: C₁₆H₁₆N₄O₅ Peso molecular: 344.320

Storage

Room temperature

Specifications

Condições de armazenamento de armazenamento

Room temperature

Nomes e identificadores

• Sorrisos canónicos: C1COCCN1C2=CC=C(C=C2)NC3=C(C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-]
• IUPAC Name: N-(4-morpholin-4-ylphenyl)-2,4-dinitroaniline
• InChIKey: XHWCPEPMJFTJTQ-UHFFFAOYSA-N
• INCHI: 1S/C16H16N4O5/c21-19(22)14-5-6-15(16(11-14)20(23)24)17-12-1-3-13(4-2-12)18-7-9-25-10-8-18/h1-6,11,17H,7-10H2
• Peso molecular: 344.320

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Aniline and substituted anilines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Aniline and substituted anilines
• Intermediate Tree Nodes: Not available
• Direct Parent: Dinitroanilines
• Alternative Parents: Phenylmorpholines Nitrobenzenes Nitroaromatic compounds Dialkylarylamines Secondary amines Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Organic oxoazanium compounds Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Dinitroaniline - Phenylmorpholine - Nitrobenzene - Nitroaromatic compound - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Morpholine - Oxazinane - C-nitro compound - Tertiary amine - Organic nitro compound - Dialkyl ether - Ether - Organic oxoazanium - Secondary amine - Oxacycle - Azacycle - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organoheterocyclic compound - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Organic zwitterion - Organopnictogen compound - Amine - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as dinitroanilines. These are organic compounds containing an aniline moiety, which is substituted at 2 positions by 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

Propriedades químicas e físicas

• Peso molecular: 344.320 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 344.112 Da
• Monoisotopic Mass: 344.112 Da
• Topological Polar Surface Area: 116.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 466.000
• 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