CAS 83972-01-4

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Also known as: 83972-01-4, Magnesium 4-nitrobenzyl malonate, 75321-09-4, Malonic acid mono-4-nitrobenzyl ester magnesium salt, Magnesium 3-((4-nitrobenzyl)oxy)-3-oxopropanoate, Magnesium;3-[(4-nitrophenyl)methoxy]-3-oxopropanoate

Molecular Formula

C₂₀H₁₆MgN₂O₁₂

Molecular Weight

500.7 g/mol

InChI Key

WAFDWKYNSTVECG-UHFFFAOYSA-L

1 2D Structure

CAS 83972-01-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

magnesium;3-[(4-nitrophenyl)methoxy]-3-oxopropanoate

2.1.2 InChI

InChI=1S/2C10H9NO6.Mg/c2*12-9(13)5-10(14)17-6-7-1-3-8(4-2-7)11(15)16;/h2*1-4H,5-6H2,(H,12,13);/q;;+2/p-2

2.1.3 InChI Key

WAFDWKYNSTVECG-UHFFFAOYSA-L

2.1.4 Canonical SMILES

C1=CC(=CC=C1COC(=O)CC(=O)[O-])[N+](=O)[O-].C1=CC(=CC=C1COC(=O)CC(=O)[O-])[N+](=O)[O-].[Mg+2]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 83972-01-4

2. Magnesium 4-nitrobenzyl Malonate

3. 75321-09-4

4. Malonic Acid Mono-4-nitrobenzyl Ester Magnesium Salt

5. Magnesium 3-((4-nitrobenzyl)oxy)-3-oxopropanoate

6. Magnesium;3-[(4-nitrophenyl)methoxy]-3-oxopropanoate

7. Magnesium P-nitrobenzyl Malonate

8. Magnesium 3-(4-nitrobenzyloxy)-3-oxopropanoate

9. Mfcd00060141

10. Einecs 281-602-2

11. Alpha-boswellicacid

12. Bis(p-nitrobenzyl Hydrogen Malonato)magnesium

13. Schembl1919596

14. Dtxsid601004245

15. Akos015839493

16. Akos015964396

17. Ac-1654

18. As-14796

19. Cs-0456113

20. Ft-0641560

21. Ft-0659825

22. M0938

23. D91407

24. Malonic Acid 4-nitrobenzyl Ester Magnesium Salt

25. Malonic Acid P-nitrobenzyl Ester Magnesium Salt

26. A840695

27. A848072

28. Bis[malonic Acid 1-(p-nitrobenzyl)]magnesium Salt

29. W-104127

30. Magnesium 3-[(4-nitrophenyl)methoxy]-3-oxopropanoate

31. Magnesium Bis{3-[(4-nitrophenyl)methoxy]-3-oxopropanoate}

32. Magnesium 3-[(4-nitrophenyl)methoxy]-3-oxidanylidene-propanoate

33. 105995-50-4

2.3 Create Date

2007-02-08

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₁₆MgN₂O₁₂
Molecular Weight	500.7 g/mol
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	8
Exact Mass	500.0553656 g/mol
Monoisotopic Mass	500.0553656 g/mol
Topological Polar Surface Area	225 Å²
Heavy Atom Count	35
Formal Charge	0
Complexity	297
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	3

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