CAS 141761-83-3

1 2D Structure

CAS 141761-83-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 6-chloro-4-methyl-3-oxo-1,4-benzoxazine-8-carboxylate

2.1.2 InChI

InChI=1S/C11H10ClNO4/c1-13-8-4-6(12)3-7(11(15)16-2)10(8)17-5-9(13)14/h3-4H,5H2,1-2H3

2.1.3 InChI Key

KZFHRCILXZTJNB-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CN1C(=O)COC2=C(C=C(C=C21)Cl)C(=O)OC

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 141761-83-3

2. 6-chloro-3,4-dihydro-4-methyl-3-oxo-2h-1,4-benzoxazine-8-carboxylic Acid Methyl Ester

3. Methyl 6-chloro-4-methyl-3-oxo-1,4-benzoxazine-8-carboxylate

4. Dtxsid40473799

5. Bcp14862

6. Mfcd13185960

7. Zinc36460561

8. Akos015908590

9. Methyl 6-chloro-3,4-dihydro-4-methyl-3-oxo-2h-1,4-benzoxazine-8-carboxylate

10. Ds-5556

11. 2h-1,4-benzoxazine-8-carboxylic Acid, 6-chloro-3,4-dihydro-4-methyl-3-oxo-, Methyl Ester

12. Cs-0151128

13. Ft-0664635

14. C72643

15. 761c833

16. A885560

17. 6-chloro-4-methyl-3-oxo-3,4-dihydro-2h-1,4-benzoxazine-8-carboxylic Acid Methyl Ester

18. Methyl 6-chloro-4-methyl-3-oxo-3,4-dihydro-2h-1,4-benzoxazine-8-carboxylate

19. Methyl6-chloro-4-methyl-3-oxo-3,4-dihydro-2h-benzo[b][1,4]oxazine-8-carboxylate

2.3 Create Date

2006-10-28

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₁₀ClNO₄
Molecular Weight	255.65 g/mol
XLogP3	1.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	255.0298355 g/mol
Monoisotopic Mass	255.0298355 g/mol
Topological Polar Surface Area	55.8 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	335
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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