4-(1-adamantyl)isoindole-1,3-dione

C18H19NO2 — CID 11140538

IUPAC4-(1-adamantyl)isoindole-1,3-dione
SMILESO=C1NC(=O)c2c1cccc2C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H19NO2/c20-16-13-2-1-3-14(15(13)17(21)19-16)18-7-10-4-11(8-18)6-12(5-10)9-18/h1-3,10-12H,4-9H2,(H,19,20,21)
InChIKeyYUDLIBQAVQDXFM-UHFFFAOYSA-N
MW281.35 g/mol
LogP3.04
Rot. Bonds1

About 4-(1-adamantyl)isoindole-1,3-dione

4-(1-adamantyl)isoindole-1,3-dione (PubChem CID 11140538) has the molecular formula C18H19NO2 and a molecular weight of 281.35 g/mol. Its IUPAC name is 4-(1-adamantyl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-(1-adamantyl)isoindole-1,3-dione
PubChem CID11140538
Molecular FormulaC18H19NO2
Molecular Weight281.35 g/mol
Exact Mass281.14
IUPAC Name4-(1-adamantyl)isoindole-1,3-dione
SMILESO=C1NC(=O)c2c1cccc2C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H19NO2/c20-16-13-2-1-3-14(15(13)17(21)19-16)18-7-10-4-11(8-18)6-12(5-10)9-18/h1-3,10-12H,4-9H2,(H,19,20,21)
InChIKeyYUDLIBQAVQDXFM-UHFFFAOYSA-N
XLogP3.04
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 53.04
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 4-(1-adamantyl)isoindole-1,3-dione?
The IUPAC name of 4-(1-adamantyl)isoindole-1,3-dione (CID 11140538) is 4-(1-adamantyl)isoindole-1,3-dione.
What is the SMILES notation for 4-(1-adamantyl)isoindole-1,3-dione?
The canonical SMILES for 4-(1-adamantyl)isoindole-1,3-dione is O=C1NC(=O)c2c1cccc2C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 4-(1-adamantyl)isoindole-1,3-dione?
The InChIKey is YUDLIBQAVQDXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2/c20-16-13-2-1-3-14(15(13)17(21)19-16)18-7-10-4-11(8-18)6-12(5-10)9-18/h1-3,10-12H,4-9H2,(H,19,20,21).
What are the key properties of 4-(1-adamantyl)isoindole-1,3-dione?
4-(1-adamantyl)isoindole-1,3-dione has a molecular weight of 281.35 g/mol, XLogP of 3.04, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantyl)isoindole-1,3-dione is sourced from PubChem (CID 11140538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).