3-(6-Chloro-3-oxo-1,4-benzoxazin-4-yl)propanenitrile , CAS No.351003-20-8

CAS: 351003-20-8 Cat. No.: C1314004 Peso molecular: 236.65 Número EC: 678-870-1

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: C1C(=O)N(C2=C(O1)C=CC(=C2)Cl)CCC#N
• IUPAC Name: 3-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)propanenitrile
• InChIKey: WLSJNBIUCRGWQJ-UHFFFAOYSA-N
• INCHI: 1S/C11H9ClN2O2/c12-8-2-3-10-9(6-8)14(5-1-4-13)11(15)7-16-10/h2-3,6H,1,5,7H2
• Peso molecular: 236.65

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzoxazines
      • Subclass Benzoxazinones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzoxazines
• Subclass: Benzoxazinones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoxazinones
• Alternative Parents: Benzomorpholines Alkyl aryl ethers Benzenoids Aryl chlorides Tertiary carboxylic acid amides Lactams Oxacyclic compounds Nitriles Azacyclic compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoxazinone - Benzomorpholine - Alkyl aryl ether - Aryl chloride - Aryl halide - Benzenoid - Oxazinane - Tertiary carboxylic acid amide - Carboxamide group - Lactam - Oxacycle - Azacycle - Carboxylic acid derivative - Ether - Nitrile - Carbonitrile - Organic nitrogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Cyanide - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzoxazinones. These are organic compounds containing a benzene fused to an oxazine ring (a six-member aliphatic ring with four carbon atoms, one oxygen atom, and one nitrogen atom) bearing a ketone group.
• 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: 236.650 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 236.035 Da
• Monoisotopic Mass: 236.035 Da
• Topological Polar Surface Area: 53.300 Ų
• Heavy Atom Count: 16
• 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