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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 2,5-oxazolidinedione, 2185-00-4, 1,3-oxazolidine-2,5-dione, Oxazolidin-2,5-dione, 9v6987y758, Einecs 218-570-6

Molecular Formula

C₃H₃NO₃

Molecular Weight

101.06 g/mol

InChI Key

ARAFEULRMHFMDE-UHFFFAOYSA-N

FDA UNII

9V6987Y758

1 2D Structure

Oxazolidine-2,5-Dione

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1,3-oxazolidine-2,5-dione

2.1.2 InChI

InChI=1S/C3H3NO3/c5-2-1-4-3(6)7-2/h1H2,(H,4,6)

2.1.3 InChI Key

ARAFEULRMHFMDE-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1C(=O)OC(=O)N1

2.2 Other Identifiers

2.2.1 UNII

9V6987Y758

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 2,5-oxazolidinedione

2. 2185-00-4

3. 1,3-oxazolidine-2,5-dione

4. Oxazolidin-2,5-dione

5. 9v6987y758

6. Einecs 218-570-6

7. 2,5-oxazolidinedione, 98%

8. Schembl166196

9. Dtxsid80176257

10. Unii-9v6987y758

11. Zinc8100959

12. Mfcd00075543

13. Akos006220756

14. Cs-w011320

15. As-38192

16. Ft-0691464

17. A815694

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₃H₃NO₃
Molecular Weight	101.06 g/mol
XLogP3	-0.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	101.011292958 g/mol
Monoisotopic Mass	101.011292958 g/mol
Topological Polar Surface Area	55.4 Å²
Heavy Atom Count	7
Formal Charge	0
Complexity	119
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