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CAS 863127-76-8
Also known as: 863127-76-8, (e)-n-(2-chloro-6-methylphenyl)-3-ethoxyprop-2-enamide, 2-propenamide, n-(2-chloro-6-methylphenyl)-3-ethoxy-, (2e)-, Schembl93826, Schembl93827, Amy16447
Molecular Formula
C12H14ClNO2
Molecular Weight
239.70  g/mol
InChI Key
DBYFNZJHXGNAGW-BQYQJAHWSA-N

1 2D Structure

CAS 863127-76-8

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(E)-N-(2-chloro-6-methylphenyl)-3-ethoxyprop-2-enamide
2.1.2 InChI
InChI=1S/C12H14ClNO2/c1-3-16-8-7-11(15)14-12-9(2)5-4-6-10(12)13/h4-8H,3H2,1-2H3,(H,14,15)/b8-7+
2.1.3 InChI Key
DBYFNZJHXGNAGW-BQYQJAHWSA-N
2.1.4 Canonical SMILES
CCOC=CC(=O)NC1=C(C=CC=C1Cl)C
2.1.5 Isomeric SMILES
CCO/C=C/C(=O)NC1=C(C=CC=C1Cl)C
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 863127-76-8

2. (e)-n-(2-chloro-6-methylphenyl)-3-ethoxyprop-2-enamide

3. 2-propenamide, N-(2-chloro-6-methylphenyl)-3-ethoxy-, (2e)-

4. Schembl93826

5. Schembl93827

6. Amy16447

7. Bcp12441

8. Mfcd13185963

9. Zinc55161469

10. Akos015890090

11. Ac-8960

12. Ds-18611

13. Db-076596

14. Cs-0151953

15. 127c768

16. (e)-n-(2-chloro-6-methylphenyl)-3-ethoxyl Acrylamide

17. (2e)-n-(2-chloro-6-methylphenyl)-3-ethoxyprop-2-enamide

2.3 Create Date
2010-01-26
3 Chemical and Physical Properties
Molecular Weight 239.70 g/mol
Molecular Formula C12H14ClNO2
XLogP31.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Exact Mass239.0713064 g/mol
Monoisotopic Mass239.0713064 g/mol
Topological Polar Surface Area38.3 Ų
Heavy Atom Count16
Formal Charge0
Complexity255
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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