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

C8H11N3O4 — CID 768582

IUPAC(5aR,8aS)-6-hydroxy-3-oxido-5,5a,7,8-tetrahydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-3-ium-8a-ol
SMILES[O-][n+]1onc2c1CC[C@H]1N(O)CC[C@@]21O
InChIInChI=1S/C8H11N3O4/c12-8-3-4-10(13)6(8)2-1-5-7(8)9-15-11(5)14/h6,12-13H,1-4H2/t6-,8+/m1/s1
InChIKeyNHRUBYOIJKSANM-SVRRBLITSA-N
MW213.19 g/mol
LogP-1.09
Rot. Bonds

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

(5aR,8aS)-6-hydroxy-3-oxido-5,5a,7,8-tetrahydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-3-ium-8a-ol (PubChem CID 768582) has the molecular formula C8H11N3O4 and a molecular weight of 213.19 g/mol. Its IUPAC name is (5aR,8aS)-6-hydroxy-3-oxido-5,5a,7,8-tetrahydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-3-ium-8a-ol.

Molecular Properties

Compound Name(5aR,8aS)-6-hydroxy-3-oxido-5,5a,7,8-tetrahydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-3-ium-8a-ol
PubChem CID768582
Molecular FormulaC8H11N3O4
Molecular Weight213.19 g/mol
Exact Mass213.07
IUPAC Name(5aR,8aS)-6-hydroxy-3-oxido-5,5a,7,8-tetrahydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-3-ium-8a-ol
SMILES[O-][n+]1onc2c1CC[C@H]1N(O)CC[C@@]21O
InChIInChI=1S/C8H11N3O4/c12-8-3-4-10(13)6(8)2-1-5-7(8)9-15-11(5)14/h6,12-13H,1-4H2/t6-,8+/m1/s1
InChIKeyNHRUBYOIJKSANM-SVRRBLITSA-N
XLogP-1.09
TPSA96.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.19
LogP ≤ 5-1.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5aR,8aS)-6-hydroxy-3-oxido-5,5a,7,8-tetrahydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-3-ium-8a-ol?
The IUPAC name of (5aR,8aS)-6-hydroxy-3-oxido-5,5a,7,8-tetrahydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-3-ium-8a-ol (CID 768582) is (5aR,8aS)-6-hydroxy-3-oxido-5,5a,7,8-tetrahydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-3-ium-8a-ol.
What is the SMILES notation for (5aR,8aS)-6-hydroxy-3-oxido-5,5a,7,8-tetrahydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-3-ium-8a-ol?
The canonical SMILES for (5aR,8aS)-6-hydroxy-3-oxido-5,5a,7,8-tetrahydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-3-ium-8a-ol is [O-][n+]1onc2c1CC[C@H]1N(O)CC[C@@]21O.
What is the InChIKey of (5aR,8aS)-6-hydroxy-3-oxido-5,5a,7,8-tetrahydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-3-ium-8a-ol?
The InChIKey is NHRUBYOIJKSANM-SVRRBLITSA-N. The full InChI is InChI=1S/C8H11N3O4/c12-8-3-4-10(13)6(8)2-1-5-7(8)9-15-11(5)14/h6,12-13H,1-4H2/t6-,8+/m1/s1.
What are the key properties of (5aR,8aS)-6-hydroxy-3-oxido-5,5a,7,8-tetrahydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-3-ium-8a-ol?
(5aR,8aS)-6-hydroxy-3-oxido-5,5a,7,8-tetrahydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-3-ium-8a-ol has a molecular weight of 213.19 g/mol, XLogP of -1.09, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,8aS)-6-hydroxy-3-oxido-5,5a,7,8-tetrahydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-3-ium-8a-ol is sourced from PubChem (CID 768582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).