2-(1-adamantylmethyl)isoindole-1,3-dione

C19H21NO2 — CID 2728840

IUPAC2-(1-adamantylmethyl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H21NO2/c21-17-15-3-1-2-4-16(15)18(22)20(17)11-19-8-12-5-13(9-19)7-14(6-12)10-19/h1-4,12-14H,5-11H2
InChIKeyNFKMLGTZGWTJTG-UHFFFAOYSA-N
MW295.38 g/mol
LogP3.50
Rot. Bonds2

About 2-(1-adamantylmethyl)isoindole-1,3-dione

2-(1-adamantylmethyl)isoindole-1,3-dione (PubChem CID 2728840) has the molecular formula C19H21NO2 and a molecular weight of 295.38 g/mol. Its IUPAC name is 2-(1-adamantylmethyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(1-adamantylmethyl)isoindole-1,3-dione
PubChem CID2728840
Molecular FormulaC19H21NO2
Molecular Weight295.38 g/mol
Exact Mass295.16
IUPAC Name2-(1-adamantylmethyl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H21NO2/c21-17-15-3-1-2-4-16(15)18(22)20(17)11-19-8-12-5-13(9-19)7-14(6-12)10-19/h1-4,12-14H,5-11H2
InChIKeyNFKMLGTZGWTJTG-UHFFFAOYSA-N
XLogP3.50
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 53.50
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-(1-adamantylmethyl)isoindole-1,3-dione?
The IUPAC name of 2-(1-adamantylmethyl)isoindole-1,3-dione (CID 2728840) is 2-(1-adamantylmethyl)isoindole-1,3-dione.
What is the SMILES notation for 2-(1-adamantylmethyl)isoindole-1,3-dione?
The canonical SMILES for 2-(1-adamantylmethyl)isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantylmethyl)isoindole-1,3-dione?
The InChIKey is NFKMLGTZGWTJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO2/c21-17-15-3-1-2-4-16(15)18(22)20(17)11-19-8-12-5-13(9-19)7-14(6-12)10-19/h1-4,12-14H,5-11H2.
What are the key properties of 2-(1-adamantylmethyl)isoindole-1,3-dione?
2-(1-adamantylmethyl)isoindole-1,3-dione has a molecular weight of 295.38 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantylmethyl)isoindole-1,3-dione is sourced from PubChem (CID 2728840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).