CAS 536760-29-9

1 2D Structure

CAS 536760-29-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-chloro-1-(4-nitrophenyl)-2,3-dihydropyridin-6-one

2.1.2 InChI

InChI=1S/C11H9ClN2O3/c12-10-2-1-7-13(11(10)15)8-3-5-9(6-4-8)14(16)17/h2-6H,1,7H2

2.1.3 InChI Key

DOUAPYNOGMHPFD-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1CN(C(=O)C(=C1)Cl)C2=CC=C(C=C2)[N+](=O)[O-]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 536760-29-9

2. 3-chloro-5,6-dihydro-1-(4-nitrophenyl)-2(1h)-pyridinone

3. 5-chloro-1-(4-nitrophenyl)-2,3-dihydropyridin-6-one

4. 2(1h)-pyridinone, 3-chloro-5,6-dihydro-1-(4-nitrophenyl)-

5. 2(1h)-pyridine,3-chloro-5,6-dihydro-1-(4-nitrophenyl)

6. Apixaban Related Compound 2

7. Schembl8243895

8. Dtxsid90470632

9. Amy36801

10. Bcp11629

11. Cs-m0373

12. Mfcd18207128

13. Zinc38247346

14. Akos015951085

15. Fd10599

16. Ac-26841

17. Da-16944

18. Ds-16656

19. Ft-0758197

20. A850072

21. J-512260

22. 3-chloro-5, 6-dihydro-1-(4-nitrophenyl)-2(1h)-pyridinone

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₉ClN₂O₃
Molecular Weight	252.65 g/mol
XLogP3	2.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	252.0301698 g/mol
Monoisotopic Mass	252.0301698 g/mol
Topological Polar Surface Area	66.1 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	356
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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