CAS 2653-16-9

1 2D Structure

CAS 2653-16-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-chloro-N-methyl-N-(4-nitrophenyl)acetamide

2.1.2 InChI

InChI=1S/C9H9ClN2O3/c1-11(9(13)6-10)7-2-4-8(5-3-7)12(14)15/h2-5H,6H2,1H3

2.1.3 InChI Key

JAWLWNKATJAODJ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CN(C1=CC=C(C=C1)[N+](=O)[O-])C(=O)CCl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 2653-16-9

2. Acetamide, 2-chloro-n-methyl-n-(4-nitrophenyl)-

3. 2-chloro-n-methyl-n-(4-nitro-phenyl)-acetamide

4. Ec 607-952-1

5. Schembl1232308

6. Schembl13808955

7. Dtxsid30465820

8. Amy40267

9. Caa65316

10. Mfcd01026196

11. Zinc12505024

12. Akos009096449

13. As-67392

14. N-methyl-p-nitro-alpha-chloroacetoanilide

15. Sy170115

16. Cs-0011634

17. Ft-0699903

18. En300-24617

19. 2-chloro-n-methyl-n-(4-nitrophenyl) Acetamide

20. A856574

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₉H₉ClN₂O₃
Molecular Weight	228.63 g/mol
XLogP3	1.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	228.0301698 g/mol
Monoisotopic Mass	228.0301698 g/mol
Topological Polar Surface Area	66.1 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	246
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

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