1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-ethoxy-4-methoxybenzonitrile

2.1.2 InChI

InChI=1S/C10H11NO2/c1-3-13-10-6-8(7-11)4-5-9(10)12-2/h4-6H,3H2,1-2H3

2.1.3 InChI Key

XTIINWPNAMHVDG-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCOC1=C(C=CC(=C1)C#N)OC

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 60758-86-3

2. Benzonitrile, 3-ethoxy-4-methoxy-

3. Mfcd02256160

4. 3-ethoxy-4-methoxy-benzonitrile

5. Schembl1964286

6. Dtxsid80398073

7. Xtiinwpnamhvdg-uhfffaoysa-n

8. Amy38605

9. Bcp09392

10. Cs-m3350

11. Stl255220

12. Akos000304576

13. Ds-7497

14. Sy056573

15. E1109

16. Ft-0745794

2.3 Create Date

2005-09-12

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₁₁NO₂
Molecular Weight	177.20 g/mol
XLogP3	2.2
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	42.2
Heavy Atom Count	13
Formal Charge	0
Complexity	196
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

CAS 60758-86-3