CAS 39562-22-6

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Also known as: 39562-22-6, 2-methoxyethyl 2-(3-nitrobenzylidene)acetoacetate, 2-methoxyethyl (2e)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate, 2-methoxyethyl 2-[(3-nitrophenyl)methylene]acetoacetate, 2-methoxyethyl (2e)-2-acetyl-3-(3-nitrophenyl)acrylate, Einecs 254-511-0

Molecular Formula

C₁₄H₁₅NO₆

Molecular Weight

293.27 g/mol

InChI Key

UVZJPCAZMGLNTB-UKTHLTGXSA-N

1 2D Structure

CAS 39562-22-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-methoxyethyl (2E)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate

2.1.2 InChI

InChI=1S/C14H15NO6/c1-10(16)13(14(17)21-7-6-20-2)9-11-4-3-5-12(8-11)15(18)19/h3-5,8-9H,6-7H2,1-2H3/b13-9+

2.1.3 InChI Key

UVZJPCAZMGLNTB-UKTHLTGXSA-N

2.1.4 Canonical SMILES

CC(=O)C(=CC1=CC(=CC=C1)[N+](=O)[O-])C(=O)OCCOC

2.1.5 Isomeric SMILES

CC(=O)/C(=C\C1=CC(=CC=C1)[N+](=O)[O-])/C(=O)OCCOC

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 39562-22-6

2. 2-methoxyethyl 2-(3-nitrobenzylidene)acetoacetate

3. 2-methoxyethyl (2e)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate

4. 2-methoxyethyl 2-[(3-nitrophenyl)methylene]acetoacetate

5. 2-methoxyethyl (2e)-2-acetyl-3-(3-nitrophenyl)acrylate

6. Einecs 254-511-0

7. 2-methoxyethyl 2-(3-nitrobenzylidene)-3-oxobutyrate

8. 2-methoxyethyl 2-((3-nitrophenyl)methylene)acetoacetate

9. C14h15no6

10. (e)-2-methoxyethyl 2-(3-nitrobenzylidene)-3-oxobutanoate

11. Mfcd00521048

12. Butanoic Acid, 2-((3-nitrophenyl)methylene)-3-oxo-, 2-methoxyethyl Ester

13. Butanoic Acid, 2-[(3-nitrophenyl)methylene]-3-oxo-, 2-methoxyethyl Ester

14. 2-methoxyethyl (2e)-2-acetyl-3-(3-nitrophenyl)-acrylate

15. Bcp21153

16. C14-h15-n-o6

17. Akos005174927

18. 2-methoxyethyl2-[methylene]acetoacetate

19. Cs-0155156

20. 2-methoxyethyl 2-(m-nitrobenzylidene)acetoacetate

21. Sr-01000026425

22. 2-methoxyethyl2-(3-nitrobenzylidene)-3-oxobutyrate

23. Sr-01000026425-1

24. Z46069648

25. 2-methoxyethyl (e)-2-(3-nitrobenzylidene)-3-oxobutanoate

26. 2-methoxyethyl 2-acetyl-3-(3-nitrophenyl)acrylate

27. 2-acetyl-3-(3-nitrophenyl)acrylic Acid 2-methoxyethyl Ester

28. Butanoic Acid, 2-[(3-nitrophenyl)methylene]-3-oxo-, 2-methoxyethylester

29. 85677-91-4

2.3 Create Date

2005-07-14

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₁₅NO₆
Molecular Weight	293.27 g/mol
XLogP3	1.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	7
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	98.4
Heavy Atom Count	21
Formal Charge	0
Complexity	426
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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