4-(3-Nitrophenyl)morpholin-3-one - ≥97% , CAS No.845729-43-3

CAS: 845729-43-3 Cat. No.: N941623 PubChem CID: 11644240

GRAU & PUREZA ≥97%

Storage

Room temperature

Especificações

Especificações e pureza

≥97%

Condições de armazenamento de armazenamento

Room temperature

Pureza

≥97%

Nomes e identificadores

Sorrisos canónicos

C1COCC(=O)N1C2=CC(=CC=C2)[N+](=O)[O-]

IUPAC Name

4-(3-nitrophenyl)morpholin-3-one

InChIKey

NGYPJPFTRGWDID-UHFFFAOYSA-N

INCHI

1S/C10H10N2O4/c13-10-7-16-5-4-11(10)8-2-1-3-9(6-8)12(14)15/h1-3,6H,4-5,7H2

SMILES isoméricas

C1COCC(=O)N1C2=CC(=CC=C2)[N+](=O)[O-]

PubChem CID

11644240

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Oxazinanes
• Subclass: Morpholines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmorpholines
• Alternative Parents: Nitrobenzenes Nitroaromatic compounds Tertiary carboxylic acid amides Lactams Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Organic oxoazanium compounds Dialkyl ethers Azacyclic compounds Organonitrogen compounds Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylmorpholine - Nitrobenzene - Nitroaromatic compound - Monocyclic benzene moiety - Benzenoid - Tertiary carboxylic acid amide - Carboxamide group - Lactam - C-nitro compound - Organic nitro compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Oxacycle - Azacycle - Organic 1,3-dipolar compound - Carboxylic acid derivative - Dialkyl ether - Ether - Organic oxoazanium - Organic zwitterion - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Organic salt - Aromatic heteromonocyclic compound
• Descrição: 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

Propriedades químicas e físicas

• Peso molecular: 222.200 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 222.064 Da
• Monoisotopic Mass: 222.064 Da
• Topological Polar Surface Area: 75.400 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 289.000
• 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