(5aS,8aS)-6-hydroxy-5,5a,7,8-tetrahydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-8a-ol

C8H11N3O3 — CID 913345

IUPAC(5aS,8aS)-6-hydroxy-5,5a,7,8-tetrahydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-8a-ol
SMILESON1CC[C@@]2(O)c3nonc3CC[C@H]12
InChIInChI=1S/C8H11N3O3/c12-8-3-4-11(13)6(8)2-1-5-7(8)10-14-9-5/h6,12-13H,1-4H2/t6-,8-/m0/s1
InChIKeyFEWFJNIYXCOHBF-XPUUQOCRSA-N
MW197.19 g/mol
LogP-0.33
Rot. Bonds

About (5aS,8aS)-6-hydroxy-5,5a,7,8-tetrahydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-8a-ol

(5aS,8aS)-6-hydroxy-5,5a,7,8-tetrahydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-8a-ol (PubChem CID 913345) has the molecular formula C8H11N3O3 and a molecular weight of 197.19 g/mol. Its IUPAC name is (5aS,8aS)-6-hydroxy-5,5a,7,8-tetrahydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-8a-ol.

Molecular Properties

Compound Name(5aS,8aS)-6-hydroxy-5,5a,7,8-tetrahydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-8a-ol
PubChem CID913345
Molecular FormulaC8H11N3O3
Molecular Weight197.19 g/mol
Exact Mass197.08
IUPAC Name(5aS,8aS)-6-hydroxy-5,5a,7,8-tetrahydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-8a-ol
SMILESON1CC[C@@]2(O)c3nonc3CC[C@H]12
InChIInChI=1S/C8H11N3O3/c12-8-3-4-11(13)6(8)2-1-5-7(8)10-14-9-5/h6,12-13H,1-4H2/t6-,8-/m0/s1
InChIKeyFEWFJNIYXCOHBF-XPUUQOCRSA-N
XLogP-0.33
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5aS,8aS)-6-hydroxy-5,5a,7,8-tetrahydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-8a-ol?
The IUPAC name of (5aS,8aS)-6-hydroxy-5,5a,7,8-tetrahydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-8a-ol (CID 913345) is (5aS,8aS)-6-hydroxy-5,5a,7,8-tetrahydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-8a-ol.
What is the SMILES notation for (5aS,8aS)-6-hydroxy-5,5a,7,8-tetrahydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-8a-ol?
The canonical SMILES for (5aS,8aS)-6-hydroxy-5,5a,7,8-tetrahydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-8a-ol is ON1CC[C@@]2(O)c3nonc3CC[C@H]12.
What is the InChIKey of (5aS,8aS)-6-hydroxy-5,5a,7,8-tetrahydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-8a-ol?
The InChIKey is FEWFJNIYXCOHBF-XPUUQOCRSA-N. The full InChI is InChI=1S/C8H11N3O3/c12-8-3-4-11(13)6(8)2-1-5-7(8)10-14-9-5/h6,12-13H,1-4H2/t6-,8-/m0/s1.
What are the key properties of (5aS,8aS)-6-hydroxy-5,5a,7,8-tetrahydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-8a-ol?
(5aS,8aS)-6-hydroxy-5,5a,7,8-tetrahydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-8a-ol has a molecular weight of 197.19 g/mol, XLogP of -0.33, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,8aS)-6-hydroxy-5,5a,7,8-tetrahydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-8a-ol is sourced from PubChem (CID 913345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).