CAS 2224-77-3

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-(4-chlorophenyl)-2,3-dihydroisoindol-1-one

2.1.2 InChI

InChI=1S/C14H10ClNO/c15-10-7-5-9(6-8-10)13-11-3-1-2-4-12(11)14(17)16-13/h1-8,13H,(H,16,17)

2.1.3 InChI Key

OMUHBVDRMKRVLW-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC=C2C(=C1)C(NC2=O)C3=CC=C(C=C3)Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 2224-77-3

2. 3-(4-chlorophenyl)-1-isoindolinone

3. 3-(4-chlorophenyl)-2,3-dihydroisoindol-1-one

4. 3-(4-chlorophenyl)isoindolin-1-one

5. Schembl1444438

6. 1h-isoindol-1-one, 3-(4-chlorophenyl)-2,3-dihydro-

7. Caa22477

8. Mfcd00023017

9. 3-(4-chlorophenyl)isoindoline-1-one

10. Akos024324023

11. Sb66000

12. 3-(4-chlorophenyl)-1-isoindolinone-d4

13. F17324

2.3 Create Date

2005-09-18

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₁₀ClNO
Molecular Weight	243.69 g/mol
XLogP3	3.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Exact Mass	243.0450916 g/mol
Monoisotopic Mass	243.0450916 g/mol
Topological Polar Surface Area	29.1 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	299
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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