CAS 881386-01-2

1 2D Structure

CAS 881386-01-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3,3-dichloro-1-(4-nitrophenyl)piperidin-2-one

2.1.2 InChI

InChI=1S/C11H10Cl2N2O3/c12-11(13)6-1-7-14(10(11)16)8-2-4-9(5-3-8)15(17)18/h2-5H,1,6-7H2

2.1.3 InChI Key

KKVYXBZVPRSWHE-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1CC(C(=O)N(C1)C2=CC=C(C=C2)[N+](=O)[O-])(Cl)Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 881386-01-2

2. 3,3-dichloro-1-(4-nitrophenyl)-2-piperidinone

3. 2-piperidinone, 3,3-dichloro-1-(4-nitrophenyl)-

4. Schembl8253678

5. Dtxsid20729544

6. Amy40512

7. Bcp18031

8. Cs-m2357

9. Akos025401970

10. Zinc166869058

11. Ac-27670

12. Cs-13236

13. Da-24813

14. Ft-0730444

15. J-511063

2.3 Create Date

2012-08-19

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₁₀Cl₂N₂O₃
Molecular Weight	289.11 g/mol
XLogP3	2.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	288.0068476 g/mol
Monoisotopic Mass	288.0068476 g/mol
Topological Polar Surface Area	66.1 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	349
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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