(2,6-Dimethylmorpholino)(5-nitro-1-benzothiophen-2-yl)methanone , CAS No.361167-85-3

CAS: 361167-85-3 Cat. No.: D1014262 Peso molecular: 320.37 PubChem CID: 2765917

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1CN(CC(O1)C)C(=O)C2=CC3=C(S2)C=CC(=C3)[N+](=O)[O-]
• IUPAC Name: (2,6-dimethylmorpholin-4-yl)-(5-nitro-1-benzothiophen-2-yl)methanone
• InChIKey: IYYZQBYMUSUVPU-UHFFFAOYSA-N
• INCHI: 1S/C15H16N2O4S/c1-9-7-16(8-10(2)21-9)15(18)14-6-11-5-12(17(19)20)3-4-13(11)22-14/h3-6,9-10H,7-8H2,1-2H3
• Isómeros SMILES: CC1CN(CC(O1)C)C(=O)C2=CC3=C(S2)C=CC(=C3)[N+](=O)[O-]
• PubChem CID: 2765917
• Peso molecular: 320.37

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Oxazinanes
• Subclass: Morpholines
• Intermediate Tree Nodes: Not available
• Direct Parent: Morpholine carboxylic acids and derivatives
• Alternative Parents: 1-benzothiophenes Thiophene carboxamides 2,3,5-trisubstituted thiophenes 2-heteroaryl carboxamides Nitroaromatic compounds Benzenoids Heteroaromatic compounds Tertiary carboxylic acid amides Organic oxoazanium compounds Dialkyl ethers Azacyclic compounds Oxacyclic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxides Organopnictogen compounds Hydrocarbon derivatives Organonitrogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzothiophene - Morpholine-4-carboxylic acid or derivatives - 1-benzothiophene - 2-heteroaryl carboxamide - Nitroaromatic compound - Thiophene carboxamide - Thiophene carboxylic acid or derivatives - 2,3,5-trisubstituted thiophene - Benzenoid - Tertiary carboxylic acid amide - Heteroaromatic compound - Thiophene - Carboxamide group - C-nitro compound - Organic nitro compound - Carboxylic acid derivative - Dialkyl ether - Ether - Organic oxoazanium - Oxacycle - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as morpholine carboxylic acids and derivatives. These are heterocyclic compounds containing a morpholine ring substituted by one or more carboxylic acid groups (or derivative thereof).
• 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

Propiedades químicas y físicas

• Peso molecular: 320.400 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 320.083 Da
• Monoisotopic Mass: 320.083 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 445.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1