1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[3-(cyanomethyl)-5-methylphenyl]acetonitrile

2.1.2 InChI

InChI=1S/C11H10N2/c1-9-6-10(2-4-12)8-11(7-9)3-5-13/h6-8H,2-3H2,1H3

2.1.3 InChI Key

XJCXEUYJQHPEAE-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=CC(=CC(=C1)CC#N)CC#N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 120511-74-2

2. 3,5-bis(cyanomethyl)toluene

3. 2,2'-(5-methyl-1,3-phenylene)diacetonitrile

4. 2-[3-(cyanomethyl)-5-methylphenyl]acetonitrile

5. 3-cyanomethyl-5-methyl-phenylacetonitrile

6. 5-methylbenzene-1,3-diacetonitrile

7. (3-cyanomethyl-5-methylphenyl)acetonitrile

8. Drofeninehydrochloride

9. Amy198

10. Schembl2262582

11. Dtxsid20923444

12. 1,3-biscyanomethyl-5-methylbenzene

13. Bcp27845

14. Mfcd07782113

15. Zinc21297549

16. Akos006285190

17. Ac-6805

18. As-13105

19. Db-021966

20. Cs-0181823

21. Ft-0642940

22. M2934

23. 2-[3-(cyanomethyl)-5-methyl-phenyl]ethanenitrile

24. 511b742

25. A804527

26. Q-100985

27. 2,2'-(5-methyl-1,3-phenylene)diacetonitrile (anastrozole Impurity)

2.3 Create Date

2007-12-04

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₁₀N₂
Molecular Weight	170.21 g/mol
XLogP3	1.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	170.084398327 g/mol
Monoisotopic Mass	170.084398327 g/mol
Topological Polar Surface Area	47.6 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	226
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 120511-74-2

CAS 120511-74-2

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