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

C20H21NO3 — CID 5207786

IUPAC2-[2-(1-adamantyl)-2-oxoethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H21NO3/c22-17(20-8-12-5-13(9-20)7-14(6-12)10-20)11-21-18(23)15-3-1-2-4-16(15)19(21)24/h1-4,12-14H,5-11H2
InChIKeyOZZSDPMLXQHLPR-UHFFFAOYSA-N
MW323.39 g/mol
LogP3.07
Rot. Bonds3

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

2-[2-(1-adamantyl)-2-oxoethyl]isoindole-1,3-dione (PubChem CID 5207786) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is 2-[2-(1-adamantyl)-2-oxoethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(1-adamantyl)-2-oxoethyl]isoindole-1,3-dione
PubChem CID5207786
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name2-[2-(1-adamantyl)-2-oxoethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H21NO3/c22-17(20-8-12-5-13(9-20)7-14(6-12)10-20)11-21-18(23)15-3-1-2-4-16(15)19(21)24/h1-4,12-14H,5-11H2
InChIKeyOZZSDPMLXQHLPR-UHFFFAOYSA-N
XLogP3.07
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.07
H-Bond Donors ≤ 50
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-[2-(1-adamantyl)-2-oxoethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-(1-adamantyl)-2-oxoethyl]isoindole-1,3-dione (CID 5207786) is 2-[2-(1-adamantyl)-2-oxoethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(1-adamantyl)-2-oxoethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(1-adamantyl)-2-oxoethyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[2-(1-adamantyl)-2-oxoethyl]isoindole-1,3-dione?
The InChIKey is OZZSDPMLXQHLPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3/c22-17(20-8-12-5-13(9-20)7-14(6-12)10-20)11-21-18(23)15-3-1-2-4-16(15)19(21)24/h1-4,12-14H,5-11H2.
What are the key properties of 2-[2-(1-adamantyl)-2-oxoethyl]isoindole-1,3-dione?
2-[2-(1-adamantyl)-2-oxoethyl]isoindole-1,3-dione has a molecular weight of 323.39 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-adamantyl)-2-oxoethyl]isoindole-1,3-dione is sourced from PubChem (CID 5207786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).