1-(2-oxopropyl)-2,4-dihydro-1H-3,1-benzoxazine-2,4-dione - ≥95% , CAS No.57384-79-9

CAS: 57384-79-9 Cat. No.: O985570 Molecular Weight: 219.190 EC Number: 191-398-6

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(=O)CN1C2=CC=CC=C2C(=O)OC1=O
• IUPAC Name: 1-(2-oxopropyl)-3,1-benzoxazine-2,4-dione
• InChIKey: XZRQDJDHQUVSKF-UHFFFAOYSA-N
• INCHI: 1S/C11H9NO4/c1-7(13)6-12-9-5-3-2-4-8(9)10(14)16-11(12)15/h2-5H,6H2,1H3
• Molecular Weight: 219.190

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzoxazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzoxazines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoxazines
• Alternative Parents: Benzenoids Vinylogous amides Heteroaromatic compounds Lactones Ketones Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Aldehydes
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoxazine - Benzenoid - Vinylogous amide - Heteroaromatic compound - Ketone - Lactone - Oxacycle - Azacycle - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Aldehyde - Carbonyl group - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 219.190 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 219.053 Da
• Monoisotopic Mass: 219.053 Da
• Topological Polar Surface Area: 63.700 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 339.000
• 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