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

C20H23NO2 — CID 2728839

IUPAC2-[2-(1-adamantyl)ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H23NO2/c22-18-16-3-1-2-4-17(16)19(23)21(18)6-5-20-10-13-7-14(11-20)9-15(8-13)12-20/h1-4,13-15H,5-12H2
InChIKeyPONSGYSOKDQZOR-UHFFFAOYSA-N
MW309.41 g/mol
LogP3.89
Rot. Bonds3

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

2-[2-(1-adamantyl)ethyl]isoindole-1,3-dione (PubChem CID 2728839) has the molecular formula C20H23NO2 and a molecular weight of 309.41 g/mol. Its IUPAC name is 2-[2-(1-adamantyl)ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(1-adamantyl)ethyl]isoindole-1,3-dione
PubChem CID2728839
Molecular FormulaC20H23NO2
Molecular Weight309.41 g/mol
Exact Mass309.17
IUPAC Name2-[2-(1-adamantyl)ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H23NO2/c22-18-16-3-1-2-4-17(16)19(23)21(18)6-5-20-10-13-7-14(11-20)9-15(8-13)12-20/h1-4,13-15H,5-12H2
InChIKeyPONSGYSOKDQZOR-UHFFFAOYSA-N
XLogP3.89
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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)ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-(1-adamantyl)ethyl]isoindole-1,3-dione (CID 2728839) is 2-[2-(1-adamantyl)ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(1-adamantyl)ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(1-adamantyl)ethyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[2-(1-adamantyl)ethyl]isoindole-1,3-dione?
The InChIKey is PONSGYSOKDQZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO2/c22-18-16-3-1-2-4-17(16)19(23)21(18)6-5-20-10-13-7-14(11-20)9-15(8-13)12-20/h1-4,13-15H,5-12H2.
What are the key properties of 2-[2-(1-adamantyl)ethyl]isoindole-1,3-dione?
2-[2-(1-adamantyl)ethyl]isoindole-1,3-dione has a molecular weight of 309.41 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-adamantyl)ethyl]isoindole-1,3-dione is sourced from PubChem (CID 2728839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).