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CAS 444731-73-1

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CHEMISTRY

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Also known as: 444731-73-1, 2,3-dimethyl-6-nitroindazole, 2,3-dimethyl-6-nitro-1h-indazole, 2h-indazole, 2,3-dimethyl-6-nitro-, Mfcd10703326, Schembl588588

Molecular Formula

C₉H₉N₃O₂

Molecular Weight

191.19 g/mol

InChI Key

JHGRUPGVUMAQQU-UHFFFAOYSA-N

CAS 444731-73-1

1 2D Structure

CAS 444731-73-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2,3-dimethyl-6-nitroindazole

2.1.2 InChI

InChI=1S/C9H9N3O2/c1-6-8-4-3-7(12(13)14)5-9(8)10-11(6)2/h3-5H,1-2H3

2.1.3 InChI Key

JHGRUPGVUMAQQU-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=C2C=CC(=CC2=NN1C)[N+](=O)[O-]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 444731-73-1

2. 2,3-dimethyl-6-nitroindazole

3. 2,3-dimethyl-6-nitro-1h-indazole

4. 2h-indazole, 2,3-dimethyl-6-nitro-

5. Mfcd10703326

6. Schembl588588

7. Dtxsid20440323

8. Act04825

9. Bcp12567

10. Cs-m3239

11. 6-nitro-2,3-dimethyl-2h-indazole

12. Zinc19045402

13. Akos006302978

14. Pb28185

15. Ac-26988

16. Ds-17646

17. Sy033490

18. Am20040488

19. Ft-0684741

20. 731d731

21. J-507031

2.3 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₉H₉N₃O₂
Molecular Weight	191.19 g/mol
XLogP3	1.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	191.069476538 g/mol
Monoisotopic Mass	191.069476538 g/mol
Topological Polar Surface Area	63.6 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	241
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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