3-(2-adamantyl)pyrrole-2,5-dione

C14H17NO2 — CID 174991493

IUPAC3-(2-adamantyl)pyrrole-2,5-dione
SMILESO=C1C=C(C2C3CC4CC(C3)CC2C4)C(=O)N1
InChIInChI=1S/C14H17NO2/c16-12-6-11(14(17)15-12)13-9-2-7-1-8(4-9)5-10(13)3-7/h6-10,13H,1-5H2,(H,15,16,17)
InChIKeyQXKSPNABIKXKPK-UHFFFAOYSA-N
MW231.29 g/mol
LogP1.64
Rot. Bonds1

About 3-(2-adamantyl)pyrrole-2,5-dione

3-(2-adamantyl)pyrrole-2,5-dione (PubChem CID 174991493) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is 3-(2-adamantyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(2-adamantyl)pyrrole-2,5-dione
PubChem CID174991493
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Name3-(2-adamantyl)pyrrole-2,5-dione
SMILESO=C1C=C(C2C3CC4CC(C3)CC2C4)C(=O)N1
InChIInChI=1S/C14H17NO2/c16-12-6-11(14(17)15-12)13-9-2-7-1-8(4-9)5-10(13)3-7/h6-10,13H,1-5H2,(H,15,16,17)
InChIKeyQXKSPNABIKXKPK-UHFFFAOYSA-N
XLogP1.64
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 51.64
H-Bond Donors ≤ 51
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 3-(2-adamantyl)pyrrole-2,5-dione?
The IUPAC name of 3-(2-adamantyl)pyrrole-2,5-dione (CID 174991493) is 3-(2-adamantyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(2-adamantyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(2-adamantyl)pyrrole-2,5-dione is O=C1C=C(C2C3CC4CC(C3)CC2C4)C(=O)N1.
What is the InChIKey of 3-(2-adamantyl)pyrrole-2,5-dione?
The InChIKey is QXKSPNABIKXKPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c16-12-6-11(14(17)15-12)13-9-2-7-1-8(4-9)5-10(13)3-7/h6-10,13H,1-5H2,(H,15,16,17).
What are the key properties of 3-(2-adamantyl)pyrrole-2,5-dione?
3-(2-adamantyl)pyrrole-2,5-dione has a molecular weight of 231.29 g/mol, XLogP of 1.64, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-adamantyl)pyrrole-2,5-dione is sourced from PubChem (CID 174991493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).