1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

isochromene-1,4-dione

2.1.2 InChI

InChI=1S/C9H6O3/c10-8-5-12-9(11)7-4-2-1-3-6(7)8/h1-4H,5H2

2.1.3 InChI Key

FRPUZPKXFMJGKF-UHFFFAOYSA-N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 5693-27-6

2. 1h-isochromene-1,4(3h)-dione

3. Dtxsid80507163

4. Ec 690-510-5

5. Dtxcid20457971

6. 690-510-5

7. Frpuzpkxfmjgkf-uhfffaoysa-n

8. Isochroman-1,4-dione

9. Isochromene-1,4-dione

10. 1h-2-benzopyran-1,4(3h)-dione(9ci)

11. 3,4-dihydro-1h-2-benzopyran-1,4-dione

12. Isochromane-1,4-dione

13. Schembl7380169

14. Akos027276459

15. Ds-10461

16. Cs-0160227

17. Ns00006963

18. C75667

2.3 Create Date

2007-02-08

3 Chemical and Physical Properties

Molecular Formula	C₉H₆O₃
Molecular Weight	162.14 g/mol
XLogP3	1.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	43.4
Heavy Atom Count	12
Formal Charge	0
Complexity	222
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 5693-27-6