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

C9H13N3O3 — CID 658250

IUPAC6-hydroxy-8-methyl-5,5a,7,8-tetrahydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-8a-ol
SMILESCC1CN(O)C2CCc3nonc3C12O
InChIInChI=1S/C9H13N3O3/c1-5-4-12(14)7-3-2-6-8(9(5,7)13)11-15-10-6/h5,7,13-14H,2-4H2,1H3
InChIKeyACCYRWOKRVEHAL-UHFFFAOYSA-N
MW211.22 g/mol
LogP-0.09
Rot. Bonds

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

6-hydroxy-8-methyl-5,5a,7,8-tetrahydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-8a-ol (PubChem CID 658250) has the molecular formula C9H13N3O3 and a molecular weight of 211.22 g/mol. Its IUPAC name is 6-hydroxy-8-methyl-5,5a,7,8-tetrahydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-8a-ol.

Molecular Properties

Compound Name6-hydroxy-8-methyl-5,5a,7,8-tetrahydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-8a-ol
PubChem CID658250
Molecular FormulaC9H13N3O3
Molecular Weight211.22 g/mol
Exact Mass211.10
IUPAC Name6-hydroxy-8-methyl-5,5a,7,8-tetrahydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-8a-ol
SMILESCC1CN(O)C2CCc3nonc3C12O
InChIInChI=1S/C9H13N3O3/c1-5-4-12(14)7-3-2-6-8(9(5,7)13)11-15-10-6/h5,7,13-14H,2-4H2,1H3
InChIKeyACCYRWOKRVEHAL-UHFFFAOYSA-N
XLogP-0.09
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-8-methyl-5,5a,7,8-tetrahydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-8a-ol?
The IUPAC name of 6-hydroxy-8-methyl-5,5a,7,8-tetrahydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-8a-ol (CID 658250) is 6-hydroxy-8-methyl-5,5a,7,8-tetrahydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-8a-ol.
What is the SMILES notation for 6-hydroxy-8-methyl-5,5a,7,8-tetrahydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-8a-ol?
The canonical SMILES for 6-hydroxy-8-methyl-5,5a,7,8-tetrahydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-8a-ol is CC1CN(O)C2CCc3nonc3C12O.
What is the InChIKey of 6-hydroxy-8-methyl-5,5a,7,8-tetrahydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-8a-ol?
The InChIKey is ACCYRWOKRVEHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3/c1-5-4-12(14)7-3-2-6-8(9(5,7)13)11-15-10-6/h5,7,13-14H,2-4H2,1H3.
What are the key properties of 6-hydroxy-8-methyl-5,5a,7,8-tetrahydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-8a-ol?
6-hydroxy-8-methyl-5,5a,7,8-tetrahydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-8a-ol has a molecular weight of 211.22 g/mol, XLogP of -0.09, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-8-methyl-5,5a,7,8-tetrahydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-8a-ol is sourced from PubChem (CID 658250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).