5-Nitro-2,4-di(4-morpholinyl)benzaldehyde - ≥98% , CAS No.499975-25-6

CAS: 499975-25-6 Cat. No.: N983339 Molecular Weight: 321.330

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1COCCN1C2=CC(=C(C=C2C=O)[N+](=O)[O-])N3CCOCC3
• IUPAC Name: 2,4-dimorpholin-4-yl-5-nitrobenzaldehyde
• InChIKey: UXVCMXBWSPHLFM-UHFFFAOYSA-N
• INCHI: 1S/C15H19N3O5/c19-11-12-9-15(18(20)21)14(17-3-7-23-8-4-17)10-13(12)16-1-5-22-6-2-16/h9-11H,1-8H2
• Molecular Weight: 321.330

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Oxazinanes
      • Subclass Morpholines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Oxazinanes
• Subclass: Morpholines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmorpholines
• Alternative Parents: Nitrobenzaldehydes Aniline and substituted anilines Benzaldehydes Benzoyl derivatives Dialkylarylamines Nitroaromatic compounds Vinylogous amides Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Oxacyclic compounds Dialkyl ethers Organic oxoazanium compounds Organic salts Hydrocarbon derivatives Organic oxides Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylmorpholine - Nitrobenzaldehyde - Nitrobenzene - Benzaldehyde - Nitroaromatic compound - Benzoyl - Tertiary aliphatic/aromatic amine - Aniline or substituted anilines - Dialkylarylamine - Aryl-aldehyde - Monocyclic benzene moiety - Benzenoid - Vinylogous amide - C-nitro compound - Tertiary amine - Organic nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Dialkyl ether - Azacycle - Oxacycle - Ether - Organic oxoazanium - Organic salt - Organic nitrogen compound - Organonitrogen compound - Hydrocarbon derivative - Aldehyde - Organooxygen compound - Amine - Organic oxide - Organic oxygen compound - Organic cation - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylmorpholines. These are aromatic compounds containing a morpholine ring and a benzene ring linked to each other through a CC or a CN bond.
• 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: 321.330 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 321.132 Da
• Monoisotopic Mass: 321.132 Da
• Topological Polar Surface Area: 87.800 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 418.000
• 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