3-(4,6-dioxo-1-adamantyl)pyrrole-2,5-dione

C14H13NO4 — CID 172770786

IUPAC3-(4,6-dioxo-1-adamantyl)pyrrole-2,5-dione
SMILESO=C1C=C(C23CC4CC(C2)C(=O)C(C3)C4=O)C(=O)N1
InChIInChI=1S/C14H13NO4/c16-10-2-9(13(19)15-10)14-3-6-1-7(4-14)12(18)8(5-14)11(6)17/h2,6-8H,1,3-5H2,(H,15,16,19)
InChIKeyMXQAHPGGCLSBKE-UHFFFAOYSA-N
MW259.26 g/mol
LogP0.14
Rot. Bonds1

About 3-(4,6-dioxo-1-adamantyl)pyrrole-2,5-dione

3-(4,6-dioxo-1-adamantyl)pyrrole-2,5-dione (PubChem CID 172770786) has the molecular formula C14H13NO4 and a molecular weight of 259.26 g/mol. Its IUPAC name is 3-(4,6-dioxo-1-adamantyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4,6-dioxo-1-adamantyl)pyrrole-2,5-dione
PubChem CID172770786
Molecular FormulaC14H13NO4
Molecular Weight259.26 g/mol
Exact Mass259.08
IUPAC Name3-(4,6-dioxo-1-adamantyl)pyrrole-2,5-dione
SMILESO=C1C=C(C23CC4CC(C2)C(=O)C(C3)C4=O)C(=O)N1
InChIInChI=1S/C14H13NO4/c16-10-2-9(13(19)15-10)14-3-6-1-7(4-14)12(18)8(5-14)11(6)17/h2,6-8H,1,3-5H2,(H,15,16,19)
InChIKeyMXQAHPGGCLSBKE-UHFFFAOYSA-N
XLogP0.14
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4,6-dioxo-1-adamantyl)pyrrole-2,5-dione?
The IUPAC name of 3-(4,6-dioxo-1-adamantyl)pyrrole-2,5-dione (CID 172770786) is 3-(4,6-dioxo-1-adamantyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(4,6-dioxo-1-adamantyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(4,6-dioxo-1-adamantyl)pyrrole-2,5-dione is O=C1C=C(C23CC4CC(C2)C(=O)C(C3)C4=O)C(=O)N1.
What is the InChIKey of 3-(4,6-dioxo-1-adamantyl)pyrrole-2,5-dione?
The InChIKey is MXQAHPGGCLSBKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4/c16-10-2-9(13(19)15-10)14-3-6-1-7(4-14)12(18)8(5-14)11(6)17/h2,6-8H,1,3-5H2,(H,15,16,19).
What are the key properties of 3-(4,6-dioxo-1-adamantyl)pyrrole-2,5-dione?
3-(4,6-dioxo-1-adamantyl)pyrrole-2,5-dione has a molecular weight of 259.26 g/mol, XLogP of 0.14, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-dioxo-1-adamantyl)pyrrole-2,5-dione is sourced from PubChem (CID 172770786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).