2-hydroxy-4,5,6,7-tetrahydroisoindole-1,3-dione

C8H9NO3 — CID 13315034

IUPAC2-hydroxy-4,5,6,7-tetrahydroisoindole-1,3-dione
SMILESO=C1C2=C(CCCC2)C(=O)N1O
InChIInChI=1S/C8H9NO3/c10-7-5-3-1-2-4-6(5)8(11)9(7)12/h12H,1-4H2
InChIKeyYFKGVTOZRURHBJ-UHFFFAOYSA-N
MW167.16 g/mol
LogP0.62
Rot. Bonds

About 2-hydroxy-4,5,6,7-tetrahydroisoindole-1,3-dione

2-hydroxy-4,5,6,7-tetrahydroisoindole-1,3-dione (PubChem CID 13315034) has the molecular formula C8H9NO3 and a molecular weight of 167.16 g/mol. Its IUPAC name is 2-hydroxy-4,5,6,7-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-hydroxy-4,5,6,7-tetrahydroisoindole-1,3-dione
PubChem CID13315034
Molecular FormulaC8H9NO3
Molecular Weight167.16 g/mol
Exact Mass167.06
IUPAC Name2-hydroxy-4,5,6,7-tetrahydroisoindole-1,3-dione
SMILESO=C1C2=C(CCCC2)C(=O)N1O
InChIInChI=1S/C8H9NO3/c10-7-5-3-1-2-4-6(5)8(11)9(7)12/h12H,1-4H2
InChIKeyYFKGVTOZRURHBJ-UHFFFAOYSA-N
XLogP0.62
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.16
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4,5,6,7-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-hydroxy-4,5,6,7-tetrahydroisoindole-1,3-dione (CID 13315034) is 2-hydroxy-4,5,6,7-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-hydroxy-4,5,6,7-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-hydroxy-4,5,6,7-tetrahydroisoindole-1,3-dione is O=C1C2=C(CCCC2)C(=O)N1O.
What is the InChIKey of 2-hydroxy-4,5,6,7-tetrahydroisoindole-1,3-dione?
The InChIKey is YFKGVTOZRURHBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3/c10-7-5-3-1-2-4-6(5)8(11)9(7)12/h12H,1-4H2.
What are the key properties of 2-hydroxy-4,5,6,7-tetrahydroisoindole-1,3-dione?
2-hydroxy-4,5,6,7-tetrahydroisoindole-1,3-dione has a molecular weight of 167.16 g/mol, XLogP of 0.62, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4,5,6,7-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 13315034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).