39713-40-1

1 2D Structure

39713-40-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

7,8-dihydro-6H-cyclohepta[b]pyridine-5,9-dione

2.1.2 InChI

InChI=1S/C10H9NO2/c12-8-4-1-5-9(13)10-7(8)3-2-6-11-10/h2-3,6H,1,4-5H2

2.1.3 InChI Key

INMIEUQKQXVBKR-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 39713-40-1

2. 7,8-dihydro-6h-cyclohepta[b]pyridine-5,9-dione

3. 5h,6h,7h,8h,9h-cyclohepta[b]pyridine-5,9-dione

4. Schembl829095

5. Dtxsid10704385

6. Mfcd16293377

7. Akos015924408

8. As-68606

9. Cs-0010811

10. I11706

11. 2-amino-4-chloro-5-methylbenzenesulfonylchloride

12. En300-1265738

13. 7,8-dihydro-6h-cyclohepta[b]-pyridine-5,9-dione

14. F1967-1763

15. Z1255429539

2.3 Create Date

2011-11-16

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₉NO₂
Molecular Weight	175.18 g/mol
XLogP3	0.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	47
Heavy Atom Count	13
Formal Charge	0
Complexity	237
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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