1-[2-(1-adamantyl)ethyl]pyrrole-2,5-dione

C16H21NO2 — CID 139909086

IUPAC1-[2-(1-adamantyl)ethyl]pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1CCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H21NO2/c18-14-1-2-15(19)17(14)4-3-16-8-11-5-12(9-16)7-13(6-11)10-16/h1-2,11-13H,3-10H2
InChIKeyKULPFPTWXKHUTF-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.52
Rot. Bonds3

About 1-[2-(1-adamantyl)ethyl]pyrrole-2,5-dione

1-[2-(1-adamantyl)ethyl]pyrrole-2,5-dione (PubChem CID 139909086) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 1-[2-(1-adamantyl)ethyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[2-(1-adamantyl)ethyl]pyrrole-2,5-dione
PubChem CID139909086
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name1-[2-(1-adamantyl)ethyl]pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1CCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H21NO2/c18-14-1-2-15(19)17(14)4-3-16-8-11-5-12(9-16)7-13(6-11)10-16/h1-2,11-13H,3-10H2
InChIKeyKULPFPTWXKHUTF-UHFFFAOYSA-N
XLogP2.52
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.52
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 1-[2-(1-adamantyl)ethyl]pyrrole-2,5-dione?
The IUPAC name of 1-[2-(1-adamantyl)ethyl]pyrrole-2,5-dione (CID 139909086) is 1-[2-(1-adamantyl)ethyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[2-(1-adamantyl)ethyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[2-(1-adamantyl)ethyl]pyrrole-2,5-dione is O=C1C=CC(=O)N1CCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-[2-(1-adamantyl)ethyl]pyrrole-2,5-dione?
The InChIKey is KULPFPTWXKHUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c18-14-1-2-15(19)17(14)4-3-16-8-11-5-12(9-16)7-13(6-11)10-16/h1-2,11-13H,3-10H2.
What are the key properties of 1-[2-(1-adamantyl)ethyl]pyrrole-2,5-dione?
1-[2-(1-adamantyl)ethyl]pyrrole-2,5-dione has a molecular weight of 259.35 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-adamantyl)ethyl]pyrrole-2,5-dione is sourced from PubChem (CID 139909086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).