CAS 545445-10-1

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C11H10Cl2INO/c12-11(13)6-1-7-15(10(11)16)9-4-2-8(14)3-5-9/h2-5H,1,6-7H2

2.1.3 InChI Key

JVLADMOFJQGIIN-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1CC(C(=O)N(C1)C2=CC=C(C=C2)I)(Cl)Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 545445-10-1

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

3. 3,3-dichloro-1-(4-iodophenyl)-piperidin-2-one

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

5. Schembl1919626

6. Dtxsid00625156

7. Cs-m2279

8. Vwa44510

9. Zinc89228487

10. Akos027295290

11. Cs-14599

2.3 Create Date

2007-12-05

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₁₀Cl₂INO
Molecular Weight	370.01 g/mol
XLogP3	3.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Exact Mass	368.91842 g/mol
Monoisotopic Mass	368.91842 g/mol
Topological Polar Surface Area	20.3 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	277
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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