2-[(3-hydroxy-1-adamantyl)methyl]isoindole-1,3-dione

C19H21NO3 — CID 5009222

IUPAC2-[(3-hydroxy-1-adamantyl)methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CC12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C19H21NO3/c21-16-14-3-1-2-4-15(14)17(22)20(16)11-18-6-12-5-13(7-18)9-19(23,8-12)10-18/h1-4,12-13,23H,5-11H2
InChIKeyRULUQFDRMJBZRV-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.61
Rot. Bonds2

About 2-[(3-hydroxy-1-adamantyl)methyl]isoindole-1,3-dione

2-[(3-hydroxy-1-adamantyl)methyl]isoindole-1,3-dione (PubChem CID 5009222) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is 2-[(3-hydroxy-1-adamantyl)methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(3-hydroxy-1-adamantyl)methyl]isoindole-1,3-dione
PubChem CID5009222
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name2-[(3-hydroxy-1-adamantyl)methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CC12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C19H21NO3/c21-16-14-3-1-2-4-15(14)17(22)20(16)11-18-6-12-5-13(7-18)9-19(23,8-12)10-18/h1-4,12-13,23H,5-11H2
InChIKeyRULUQFDRMJBZRV-UHFFFAOYSA-N
XLogP2.61
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-hydroxy-1-adamantyl)methyl]isoindole-1,3-dione?
The IUPAC name of 2-[(3-hydroxy-1-adamantyl)methyl]isoindole-1,3-dione (CID 5009222) is 2-[(3-hydroxy-1-adamantyl)methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(3-hydroxy-1-adamantyl)methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(3-hydroxy-1-adamantyl)methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CC12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of 2-[(3-hydroxy-1-adamantyl)methyl]isoindole-1,3-dione?
The InChIKey is RULUQFDRMJBZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3/c21-16-14-3-1-2-4-15(14)17(22)20(16)11-18-6-12-5-13(7-18)9-19(23,8-12)10-18/h1-4,12-13,23H,5-11H2.
What are the key properties of 2-[(3-hydroxy-1-adamantyl)methyl]isoindole-1,3-dione?
2-[(3-hydroxy-1-adamantyl)methyl]isoindole-1,3-dione has a molecular weight of 311.38 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-hydroxy-1-adamantyl)methyl]isoindole-1,3-dione is sourced from PubChem (CID 5009222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).