4-[(3-Nitrophenoxy)acetyl]morpholine , CAS No.50508-38-8

CAS: 50508-38-8 Cat. No.: N1334416 PubChem CID: 1251678

Storage

Room temperature

Shipped In

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Specifications

Conditions de stockage de stockage

Room temperature

Expédié en

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Noms et identifiants

Sourires canoniques

C1COCCN1C(=O)COC2=CC=CC(=C2)[N+](=O)[O-]

IUPAC Name

1-morpholin-4-yl-2-(3-nitrophenoxy)ethanone

InChIKey

FWLAPZFEDJOVRS-UHFFFAOYSA-N

INCHI

1S/C12H14N2O5/c15-12(13-4-6-18-7-5-13)9-19-11-3-1-2-10(8-11)14(16)17/h1-3,8H,4-7,9H2

Isomères SMILES

C1COCCN1C(=O)COC2=CC=CC(=C2)[N+](=O)[O-]

PubChem CID

1251678

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrophenyl ethers
• Alternative Parents: Phenoxy compounds Phenol ethers Nitroaromatic compounds Alkyl aryl ethers Morpholines Tertiary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Dialkyl ethers Oxacyclic compounds Organic oxoazanium compounds Carbonyl compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Organic zwitterions Organonitrogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitrophenyl ether - Phenoxy compound - Nitroaromatic compound - Phenol ether - Alkyl aryl ether - Morpholine - Oxazinane - Tertiary carboxylic acid amide - Carboxamide group - C-nitro compound - Organic nitro compound - Carboxylic acid derivative - Dialkyl ether - Ether - Organic oxoazanium - Oxacycle - Azacycle - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organoheterocyclic compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic zwitterion - Carbonyl group - Organopnictogen compound - Organic oxide - Organic oxygen 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

Propriétés chimiques et physiques

• Poids moléculaire: 266.250 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• 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: 325.000
• 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