3-(6-Methyl-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)propanenitrile , CAS No.351003-19-5

CAS: 351003-19-5 Cat. No.: M1307677 Peso molecular: 216.24 Número EC: 678-869-6 PubChem CID: 4524694

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: CC1=CC2=C(C=C1)OCC(=O)N2CCC#N
• IUPAC Name: 3-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)propanenitrile
• InChIKey: SZEGFLHUNYLAOJ-UHFFFAOYSA-N
• INCHI: 1S/C12H12N2O2/c1-9-3-4-11-10(7-9)14(6-2-5-13)12(15)8-16-11/h3-4,7H,2,6,8H2,1H3
• Isómeros SMILES: CC1=CC2=C(C=C1)OCC(=O)N2CCC#N
• WGK Alemania: 3
• PubChem CID: 4524694
• Peso molecular: 216.24

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 Tertiary carboxylic acid amides Lactams Oxacyclic compounds Nitriles Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoxazinone - Benzomorpholine - Alkyl aryl ether - Oxazinane - Benzenoid - Tertiary carboxylic acid amide - Carboxamide group - Lactam - Carboxylic acid derivative - Ether - Carbonitrile - Nitrile - Oxacycle - Azacycle - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Cyanide - Organonitrogen compound - Organooxygen compound - Carbonyl group - Organic oxide - 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: 216.240 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 216.09 Da
• Monoisotopic Mass: 216.09 Da
• Topological Polar Surface Area: 53.300 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 320.000
• 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