CAS 70315-70-7

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Also known as: 70315-70-7, 3-iodo-6-nitroindazole, 3-iodo-6-nitro-2h-indazole, 1h-indazole, 3-iodo-6-nitro-, 3-iodo-6-nitro (1h)indazole, Mfcd07781652

Molecular Formula

C₇H₄IN₃O₂

Molecular Weight

289.03 g/mol

InChI Key

GZCGNGLOCQEDMT-UHFFFAOYSA-N

1 2D Structure

CAS 70315-70-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-iodo-6-nitro-2H-indazole

2.1.2 InChI

InChI=1S/C7H4IN3O2/c8-7-5-2-1-4(11(12)13)3-6(5)9-10-7/h1-3H,(H,9,10)

2.1.3 InChI Key

GZCGNGLOCQEDMT-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC2=C(NN=C2C=C1[N+](=O)[O-])I

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 70315-70-7

2. 3-iodo-6-nitroindazole

3. 3-iodo-6-nitro-2h-indazole

4. 1h-indazole, 3-iodo-6-nitro-

5. 3-iodo-6-nitro (1h)indazole

6. Mfcd07781652

7. Schembl1176140

8. Dtxsid30499680

9. Bcp13975

10. Ar2396

11. Zinc14983610

12. Akos015898568

13. Cs-w010008

14. Gs-3910

15. Pb32533

16. Wt81986

17. 3-iodo-6-nitro-1h-indazole, Aldrichcpr

18. Ac-24363

19. Sy046621

20. A9280

21. Am20090680

22. Ft-0686006

23. I1004

24. 315i707

25. J-512694

2.3 Create Date

2007-02-08

3 Chemical and Physical Properties

Molecular Formula	C₇H₄IN₃O₂
Molecular Weight	289.03 g/mol
XLogP3	2.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	288.93482 g/mol
Monoisotopic Mass	288.93482 g/mol
Topological Polar Surface Area	74.5 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	220
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