5-hydroxy-3a,4,5,7a-tetrahydroisoindole-1,3-dione

C8H9NO3 — CID 130791563

IUPAC5-hydroxy-3a,4,5,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1NC(=O)C2CC(O)C=CC12
InChIInChI=1S/C8H9NO3/c10-4-1-2-5-6(3-4)8(12)9-7(5)11/h1-2,4-6,10H,3H2,(H,9,11,12)
InChIKeyGNUDNAYOODXBQP-UHFFFAOYSA-N
MW167.16 g/mol
LogP-0.80
Rot. Bonds

About 5-hydroxy-3a,4,5,7a-tetrahydroisoindole-1,3-dione

5-hydroxy-3a,4,5,7a-tetrahydroisoindole-1,3-dione (PubChem CID 130791563) has the molecular formula C8H9NO3 and a molecular weight of 167.16 g/mol. Its IUPAC name is 5-hydroxy-3a,4,5,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name5-hydroxy-3a,4,5,7a-tetrahydroisoindole-1,3-dione
PubChem CID130791563
Molecular FormulaC8H9NO3
Molecular Weight167.16 g/mol
Exact Mass167.06
IUPAC Name5-hydroxy-3a,4,5,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1NC(=O)C2CC(O)C=CC12
InChIInChI=1S/C8H9NO3/c10-4-1-2-5-6(3-4)8(12)9-7(5)11/h1-2,4-6,10H,3H2,(H,9,11,12)
InChIKeyGNUDNAYOODXBQP-UHFFFAOYSA-N
XLogP-0.80
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.16
LogP ≤ 5-0.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 5-hydroxy-3a,4,5,7a-tetrahydroisoindole-1,3-dione (CID 130791563) is 5-hydroxy-3a,4,5,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 5-hydroxy-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 5-hydroxy-3a,4,5,7a-tetrahydroisoindole-1,3-dione is O=C1NC(=O)C2CC(O)C=CC12.
What is the InChIKey of 5-hydroxy-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is GNUDNAYOODXBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3/c10-4-1-2-5-6(3-4)8(12)9-7(5)11/h1-2,4-6,10H,3H2,(H,9,11,12).
What are the key properties of 5-hydroxy-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
5-hydroxy-3a,4,5,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 167.16 g/mol, XLogP of -0.80, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-3a,4,5,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 130791563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).