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Also known as: Cyanoethyl acetate, 5325-93-9, Hydracrylonitrile, acetate, Nsc-235, 3-(acetyloxy)propanenitrile, Cyanoethylacetate
Molecular Formula
C5H7NO2
Molecular Weight
113.11  g/mol
InChI Key
IJJJSNBMFDDFBC-UHFFFAOYSA-N
FDA UNII
DM3LX462YU

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 Weight 113.11 g/mol
Molecular Formula C5H7NO2
XLogP3-0.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area50.1
Heavy Atom Count8
Formal Charge0
Complexity122
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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