10-Hydroxy-6-nitro-phenanthro[3,4-d]-1,3-dioxole-5-carboxylic Acid

Synopsis, Chemistry

ANALYTICAL SOLUTION(s)

2 Other Ref. Standards

2 Other Ref. Standards

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Also known as: 4849-90-5, Aristolochicacidc, 10-hydroxy-6-nitrophenanthro[3,4-d][1,3]dioxole-5-carboxylic acid, Chembl603494, Phenanthro[3,4-d]-1,3-dioxole-5-carboxylic acid, 10-hydroxy-6-nitro-, Phenanthro[3,4-d]-1,3-dioxole-5-carboxylicacid, 10-hydroxy-6-nitro-

Molecular Formula

C₁₆H₉NO₇

Molecular Weight

327.24 g/mol

InChI Key

NBFGYDJKTHENDP-UHFFFAOYSA-N

10-hydroxy-6-nitro-2H-phenanthro[3,4-d][1,3]dioxole-5-carboxylic acid is a natural product found in Aristolochia kaempferi and Aristolochia heterophylla with data available.

1 2D Structure

10-Hydroxy-6-nitro-phenanthro[3,4-d]-1,3-dioxole-5-carboxylic Acid

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

10-hydroxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylic acid

2.1.2 InChI

InChI=1S/C16H9NO7/c18-8-2-1-7-3-11(17(21)22)13-10(16(19)20)5-12-15(24-6-23-12)14(13)9(7)4-8/h1-5,18H,6H2,(H,19,20)

2.1.3 InChI Key

NBFGYDJKTHENDP-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1OC2=C(O1)C3=C4C=C(C=CC4=CC(=C3C(=C2)C(=O)O)[N+](=O)[O-])O

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Aristolochiac Acid C

2.2.2 Depositor-Supplied Synonyms

1. 4849-90-5

2. Aristolochicacidc

3. 10-hydroxy-6-nitrophenanthro[3,4-d][1,3]dioxole-5-carboxylic Acid

4. Chembl603494

5. Phenanthro[3,4-d]-1,3-dioxole-5-carboxylic Acid, 10-hydroxy-6-nitro-

6. Phenanthro[3,4-d]-1,3-dioxole-5-carboxylicacid, 10-hydroxy-6-nitro-

7. Aristolochiac Acid C

8. Aristolochic Acid Iiia

9. Phenanthro(3,4-d)-1,3-dioxole-5-carboxylic Acid, 10-hydroxy-6-nitro-

10. Aristolochic Acid-iiia

11. 10-hydroxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylic Acid

12. Dtxsid00197540

13. Hy-n1450

14. Zinc2506675

15. Bdbm50306858

16. Akos015897115

17. Ac-34490

18. As-77006

19. Cs-0016891

20. Ft-0662284

21. 849a905

22. 1h-pyrazolo[3,4-d]pyrimidin-4-amine,6-(methylthio)-

23. Phenanthro(3,4-d)-1,3-dioxole-5-carboxylic Aicd, 10-hydroxy-6-nitro-

2.3 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₉NO₇
Molecular Weight	327.24 g/mol
XLogP3	3.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	1
Exact Mass	327.03790163 g/mol
Monoisotopic Mass	327.03790163 g/mol
Topological Polar Surface Area	122 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	535
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