ethyl 2-[4-(3-nitrobenzoyl)-3,4-dihydro-2H-1,4-benzoxazin-3-yl]acetate , CAS No.478259-96-0

CAS: 478259-96-0 Cat. No.: E946397 Peso molecular: 370.36 PubChem CID: 3813954

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CCOC(=O)CC1COC2=CC=CC=C2N1C(=O)C3=CC(=CC=C3)[N+](=O)[O-]
• IUPAC Name: ethyl 2-[4-(3-nitrobenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetate
• InChIKey: JHFVDALEAIDZSI-UHFFFAOYSA-N
• INCHI: 1S/C19H18N2O6/c1-2-26-18(22)11-15-12-27-17-9-4-3-8-16(17)20(15)19(23)13-6-5-7-14(10-13)21(24)25/h3-10,15H,2,11-12H2,1H3
• Isómeros SMILES: CCOC(=O)CC1COC2=CC=CC=C2N1C(=O)C3=CC(=CC=C3)[N+](=O)[O-]
• PubChem CID: 3813954
• Peso molecular: 370.36

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzoxazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzoxazines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoxazines
• Alternative Parents: Benzomorpholines Benzamides Nitrobenzenes Benzoyl derivatives Nitroaromatic compounds Alkyl aryl ethers Tertiary carboxylic acid amides Carboxylic acid esters Organic oxoazanium compounds Oxacyclic compounds Azacyclic compounds Monocarboxylic acids and derivatives Propargyl-type 1,3-dipolar organic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds Organic salts Organonitrogen compounds Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzomorpholine - Benzoxazine - Benzamide - Benzoic acid or derivatives - Nitrobenzene - Nitroaromatic compound - Benzoyl - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Oxazinane - Tertiary carboxylic acid amide - Carboxylic acid ester - C-nitro compound - Organic nitro compound - Carboxamide group - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic 1,3-dipolar compound - Azacycle - Monocarboxylic acid or derivatives - Ether - Oxacycle - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organonitrogen compound - Carbonyl group - Organooxygen compound - Organic salt - Hydrocarbon derivative - Organic oxide - Organic cation - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzoxazines. These are organic compounds containing a benzene fused to an oxazine ring (a six-membered aliphatic ring with four carbon atoms, one oxygen atom, and one nitrogen atom).
• 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: 370.400 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 370.116 Da
• Monoisotopic Mass: 370.116 Da
• Topological Polar Surface Area: 102.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 563.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1