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methyl 2-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylate - 97%, high purity
Basic Description
Synonyms
179950-69-7 | methyl 2-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylate | Methyl 2-methyl-3-oxo-3,4-dihydro-2H-benzo[b][1,4]oxazine-7-carboxylate | methyl 2-methyl-3-oxo-4H-1,4-benzoxazine-7-carboxylate | 2H-1,4-Benzoxazine-7-carboxylic acid, 3,4-dihydro
Specifications & Purity
≥97%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Benzoxazines
Subclass
Benzoxazinones
Intermediate Tree Nodes
Not available
Direct Parent
Benzoxazinones
Alternative Parents
Benzomorpholines Alkyl aryl ethers Benzenoids Methyl esters Secondary carboxylic acid amides Lactams Oxacyclic compounds Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Benzoxazinone - Benzomorpholine - Alkyl aryl ether - Benzenoid - Oxazinane - Methyl ester - Carboxamide group - Carboxylic acid ester - Lactam - Secondary carboxylic acid amide - Carboxylic acid derivative - Oxacycle - Ether - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxygen compound - Organic oxide - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
Description
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.
Names and Identifiers
IUPAC Name
methyl 2-methyl-3-oxo-4H-1,4-benzoxazine-7-carboxylate
INCHI
InChI=1S/C11H11NO4/c1-6-10(13)12-8-4-3-7(11(14)15-2)5-9(8)16-6/h3-6H,1-2H3,(H,12,13)
InChIKey
OLLPWCOGKLTZEW-UHFFFAOYSA-N
Smiles
CC1C(=O)NC2=C(O1)C=C(C=C2)C(=O)OC
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
221.210 g/mol
XLogP3
1.100
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
2
Exact Mass
221.069 Da
Monoisotopic Mass
221.069 Da
Topological Polar Surface Area
64.599 Ų
Heavy Atom Count
16
Formal Charge
0
Complexity
304.000
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
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