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CAS 863127-76-8

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CHEMISTRY

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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

CAS 863127-76-8

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 Formula	C₁₂H₁₄ClNO₂
Molecular Weight	239.70 g/mol
XLogP3	1.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Exact Mass	239.0713064 g/mol
Monoisotopic Mass	239.0713064 g/mol
Topological Polar Surface Area	38.3 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	255
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

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