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

C8H11N3O4 — CID 543256

IUPAC6-hydroxy-3-oxido-5,5a,7,8-tetrahydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-3-ium-8a-ol
SMILES[O-][n+]1onc2c1CCC1N(O)CCC21O
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
InChIKeyNHRUBYOIJKSANM-UHFFFAOYSA-N
MW213.19 g/mol
LogP-1.09
Rot. Bonds

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

6-hydroxy-3-oxido-5,5a,7,8-tetrahydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-3-ium-8a-ol (PubChem CID 543256) has the molecular formula C8H11N3O4 and a molecular weight of 213.19 g/mol. Its IUPAC name is 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 Name6-hydroxy-3-oxido-5,5a,7,8-tetrahydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-3-ium-8a-ol
PubChem CID543256
Molecular FormulaC8H11N3O4
Molecular Weight213.19 g/mol
Exact Mass213.07
IUPAC Name6-hydroxy-3-oxido-5,5a,7,8-tetrahydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-3-ium-8a-ol
SMILES[O-][n+]1onc2c1CCC1N(O)CCC21O
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
InChIKeyNHRUBYOIJKSANM-UHFFFAOYSA-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'}

Analyze 6-hydroxy-3-oxido-5,5a,7,8-tetrahydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-3-ium-8a-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-methyl-5,5a,7,8-tetrahydro-4H-[1,2,5]oxadiazolo[3,4-e]indole-6,8a-diol 3-oxide
CID 2837742
8-methyl-5,5a,7,8-tetrahydro-4H-[1,2,5]oxadiazolo[3,4-e]indole-6,8a-diol
CID 658250
7-methyl-5,5a,7,8-tetrahydro-4H-[1,2,5]oxadiazolo[3,4-e]indole-6,8a-diol
CID 651882
7-methyl-5,5a,7,8-tetrahydro-4H-[1,2,5]oxadiazolo[3,4-e]indole-6,8a-diol 3-oxide
CID 2837743
5a-amino-7-methyl-3,6-dioxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazole-3,6-diium-8a-ol
CID 2837739
5a-Amino-8a-hydroxy-4,5,5a,8a-tetrahydro-8h-pyrrolo[3,2-e]-2,1,3-benzoxadiazole 6-oxide
CID 129800497
(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
(5aS,8R,8aR)-6-hydroxy-8-methyl-3-oxido-5,5a,7,8-tetrahydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-3-ium-8a-ol
CID 791090
(5aS,7R,8aR)-6-hydroxy-7-methyl-3-oxido-5,5a,7,8-tetrahydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-3-ium-8a-ol
CID 791091
(5aS,7S,8aR)-6-hydroxy-7-methyl-5,5a,7,8-tetrahydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-8a-ol
CID 823690
(5aR,6aR,10aS,10bS)-6-hydroxy-3-oxido-5,5a,6a,7,8,9,10,10a-octahydro-4H-[1,2,5]oxadiazolo[3,4-c]carbazol-3-ium-10b-ol
CID 910163
(5aS,8aS)-6-hydroxy-5,5a,7,8-tetrahydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-8a-ol
CID 913345

Frequently Asked Questions

What is the IUPAC name of 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 6-hydroxy-3-oxido-5,5a,7,8-tetrahydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-3-ium-8a-ol (CID 543256) is 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 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 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+]1onc2c1CCC1N(O)CCC21O.
What is the InChIKey of 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-UHFFFAOYSA-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.
What are the key properties of 6-hydroxy-3-oxido-5,5a,7,8-tetrahydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-3-ium-8a-ol?
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 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 543256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).