CAS 65193-87-5

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Chemistry

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Also known as: 65193-87-5, 2-cyanoethyl 3-oxobutyrate, 2-cyanoethyl acetoacetate, 3-bromopropionaldehydedimethylacetal, Mfcd24687999, Cyanoethyl acetoacetate

Molecular Formula

C₇H₉NO₃

Molecular Weight

155.15 g/mol

InChI Key

SWJVFAOGXDGTCX-UHFFFAOYSA-N

FDA UNII

9HMM9GC4TW

1 2D Structure

CAS 65193-87-5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-cyanoethyl 3-oxobutanoate

2.1.2 InChI

InChI=1S/C7H9NO3/c1-6(9)5-7(10)11-4-2-3-8/h2,4-5H2,1H3

2.1.3 InChI Key

SWJVFAOGXDGTCX-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(=O)CC(=O)OCCC#N

2.2 Other Identifiers

2.2.1 UNII

9HMM9GC4TW

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 65193-87-5

2. 2-cyanoethyl 3-oxobutyrate

3. 2-cyanoethyl Acetoacetate

4. 3-bromopropionaldehydedimethylacetal

5. Mfcd24687999

6. Cyanoethyl Acetoacetate

7. Butanoic Acid, 3-oxo-, 2-cyanoethyl Ester

8. 2-cyanoethyl3-oxobutyrate

9. 9hmm9gc4tw

10. 2-cyanoethy 3-oxobutanoate

11. Beta-cyanoethyl Acetoacetate

12. (2-cyanoethyl) Acetoacetate

13. (2-cyanoethyl) 3-oxobutanoate

14. Schembl2566244

15. Swjvfaogxdgtcx-uhfffaoysa-n

16. Ac1591

17. Akos024462966

18. Cs-12346

19. Sy047108

20. Db-104546

21. Cs-0088550

22. En300-342542

23. A867712

2.4 Create Date

2007-02-07

3 Chemical and Physical Properties

Molecular Formula	C₇H₉NO₃
Molecular Weight	155.15 g/mol
XLogP3	-0.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	67.2
Heavy Atom Count	11
Formal Charge	0
Complexity	201
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