CAS 14401-75-3

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-(3,5-dinitrophenyl)ethanone

2.1.2 InChI

InChI=1S/C8H6N2O5/c1-5(11)6-2-7(9(12)13)4-8(3-6)10(14)15/h2-4H,1H3

2.1.3 InChI Key

WGJQPJOLPLYFJH-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(=O)C1=CC(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 14401-75-3

2. 1-(3,5-dinitrophenyl)ethanone

3. 3,5-dinitroacetophenone

4. 1-(3,5-dinitrophenyl)ethan-1-one

5. Nsc87635

6. Nciopen2_005176

7. Schembl3291219

8. Dtxsid80293175

9. 3',5'-dinitroacetophenone, 97%

10. Albb-024847

11. Zinc1562202

12. Ck2561

13. Ethanone, 1-(3,5-dinitrophenyl)-

14. Mfcd00631987

15. Nsc 87635

16. Nsc-87635

17. Akos003239997

18. Akos015916237

19. Ab06607

20. As-45926

21. Db-042716

22. Cs-0328720

23. Ft-0637076

24. A808158

25. J-007897

2.3 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₈H₆N₂O₅
Molecular Weight	210.14 g/mol
XLogP3	1.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Exact Mass	210.02767130 g/mol
Monoisotopic Mass	210.02767130 g/mol
Topological Polar Surface Area	109 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	270
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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