1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3,4-dihydroisoquinoline-6,7-diol

2.1.2 InChI

InChI=1S/C9H9NO2/c11-8-3-6-1-2-10-5-7(6)4-9(8)12/h3-5,11-12H,1-2H2

2.1.3 InChI Key

PWCQVMIYUGOTLG-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1CN=CC2=CC(=C(C=C21)O)O

2.2 Synonyms

2.2.1 MeSH Synonyms

1. 6,7-dihydroxy-3,4-dihydroisoquinoline

2.2.2 Depositor-Supplied Synonyms

1. 4602-83-9

2. 6,7-dihydroxy-3,4-dihydroisoquinoline

3. Mfcd00143490

4. 6,7-isoquinolinediol, 3,4-dihydro-

5. 7-hydroxy-3,4-dihydro-2h-isoquinolin-6-one

6. Schembl5190684

7. Chembl4289414

8. Dtxsid90421366

9. Amy41081

10. Zinc4262164

11. Akos016003118

12. Zinc100004199

13. Sy047209

14. Ws-01549

15. Db-051348

16. Cs-0452661

17. Ft-0635370

18. R10049

19. J-511196

2.3 Create Date

2005-07-19

3 Chemical and Physical Properties

Molecular Formula	C₉H₉NO₂
Molecular Weight	163.17 g/mol
XLogP3	0.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	163.063328530 g/mol
Monoisotopic Mass	163.063328530 g/mol
Topological Polar Surface Area	52.8 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	193
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

CAS 4602-83-9