1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(E)-3-methoxyprop-2-enenitrile

2.1.2 InChI

InChI=1S/C4H5NO/c1-6-4-2-3-5/h2,4H,1H3/b4-2+

2.1.3 InChI Key

IPCRTSDORDQHRO-DUXPYHPUSA-N

2.1.4 Canonical SMILES

COC=CC#N

2.1.5 Isomeric SMILES

CO/C=C/C#N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 60838-50-8

2. (e)-3-methoxyprop-2-enenitrile

3. (e)-3-methoxyacrylonitrile

4. (e)-3-methoxy-2-propenenitrile

5. 3-methoxyacrylonitrile, Mixture Of Isomers

6. 3-methoxyacrylonitrile Mixture Of Cis Andtrans

7. Trans-3-methoxyacrylonitrile

8. 69194-03-2

9. Zinc2584614

10. Mfcd00044798

11. Akos009158154

12. F16426

13. A832917

2.3 Create Date

2005-07-19

3 Chemical and Physical Properties

Molecular Formula	C₄H₅NO
Molecular Weight	83.09 g/mol
XLogP3	0.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	83.037113783 g/mol
Monoisotopic Mass	83.037113783 g/mol
Topological Polar Surface Area	33 Å²
Heavy Atom Count	6
Formal Charge	0
Complexity	87
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

CAS 60838-50-8