4-(4-Methoxy-3-nitrobenzoyl)morpholine , CAS No.328259-67-2

CAS: 328259-67-2 Cat. No.: M939868 Molecular Weight: 266.250

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=C(C=C(C=C1)C(=O)N2CCOCC2)[N+](=O)[O-]
• IUPAC Name: (4-methoxy-3-nitrophenyl)-morpholin-4-ylmethanone
• InChIKey: KHJBAYJZCAOEME-UHFFFAOYSA-N
• INCHI: 1S/C12H14N2O5/c1-18-11-3-2-9(8-10(11)14(16)17)12(15)13-4-6-19-7-5-13/h2-3,8H,4-7H2,1H3
• Molecular Weight: 266.250

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: Nitrophenyl ethers
• Alternative Parents: Benzamides Methoxyanilines Morpholine carboxylic acids and derivatives Anisoles Benzoyl derivatives Methoxybenzenes Phenoxy compounds Nitroaromatic compounds Alkyl aryl ethers Tertiary carboxylic acid amides Azacyclic compounds Propargyl-type 1,3-dipolar organic compounds Dialkyl ethers Organic oxoazanium compounds Oxacyclic compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitrophenyl ether - Benzamide - Benzoic acid or derivatives - Morpholine-4-carboxylic acid or derivatives - Methoxyaniline - Phenoxy compound - Nitroaromatic compound - Anisole - Benzoyl - Phenol ether - Methoxybenzene - Alkyl aryl ether - Oxazinane - Morpholine - Tertiary carboxylic acid amide - C-nitro compound - Carboxamide group - Organic nitro compound - Oxacycle - Carboxylic acid derivative - Dialkyl ether - Ether - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrophenyl ethers. These are aromatic compounds containing a nitrobenzene moiety that carries an ether group on the benzene ring.
• 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: 266.250 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 266.09 Da
• Monoisotopic Mass: 266.09 Da
• Topological Polar Surface Area: 84.600 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 338.000
• 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