CAS 5325-93-9

1 2D Structure

CAS 5325-93-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-cyanoethyl acetate

2.1.2 InChI

InChI=1S/C5H7NO2/c1-5(7)8-4-2-3-6/h2,4H2,1H3

2.1.3 InChI Key

IJJJSNBMFDDFBC-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(=O)OCCC#N

2.2 Other Identifiers

2.2.1 UNII

DM3LX462YU

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Cyanoethyl Acetate

2. 5325-93-9

3. Hydracrylonitrile, Acetate

4. Nsc-235

5. 3-(acetyloxy)propanenitrile

6. Cyanoethylacetate

7. Nsc235

8. 3-acetoxypropionitrile

9. Dm3lx462yu

10. Schembl1235849

11. Propanenitrile, 3-(acetyloxy)-

12. Acetic Acid 2-cyano-ethyl Ester

13. Dtxsid70276977

14. Ijjjsnbmfddfbc-uhfffaoysa-n

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₅H₇NO₂
Molecular Weight	113.11 g/mol
XLogP3	-0.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	50.1
Heavy Atom Count	8
Formal Charge	0
Complexity	122
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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