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

C8H9NO3 — CID 70146876

IUPAC4-hydroxy-3a,4,5,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1NC(=O)C2C(O)CC=CC12
InChIInChI=1S/C8H9NO3/c10-5-3-1-2-4-6(5)8(12)9-7(4)11/h1-2,4-6,10H,3H2,(H,9,11,12)
InChIKeyWALUTDKZINNMLD-UHFFFAOYSA-N
MW167.16 g/mol
LogP-0.80
Rot. Bonds

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

4-hydroxy-3a,4,5,7a-tetrahydroisoindole-1,3-dione (PubChem CID 70146876) has the molecular formula C8H9NO3 and a molecular weight of 167.16 g/mol. Its IUPAC name is 4-hydroxy-3a,4,5,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name4-hydroxy-3a,4,5,7a-tetrahydroisoindole-1,3-dione
PubChem CID70146876
Molecular FormulaC8H9NO3
Molecular Weight167.16 g/mol
Exact Mass167.06
IUPAC Name4-hydroxy-3a,4,5,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1NC(=O)C2C(O)CC=CC12
InChIInChI=1S/C8H9NO3/c10-5-3-1-2-4-6(5)8(12)9-7(4)11/h1-2,4-6,10H,3H2,(H,9,11,12)
InChIKeyWALUTDKZINNMLD-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 4-hydroxy-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 4-hydroxy-3a,4,5,7a-tetrahydroisoindole-1,3-dione (CID 70146876) is 4-hydroxy-3a,4,5,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 4-hydroxy-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 4-hydroxy-3a,4,5,7a-tetrahydroisoindole-1,3-dione is O=C1NC(=O)C2C(O)CC=CC12.
What is the InChIKey of 4-hydroxy-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is WALUTDKZINNMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3/c10-5-3-1-2-4-6(5)8(12)9-7(4)11/h1-2,4-6,10H,3H2,(H,9,11,12).
What are the key properties of 4-hydroxy-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
4-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 4-hydroxy-3a,4,5,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 70146876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).