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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Related Compounds

(3aR,7aR)-2-[2-(1-adamantyl)ethyl]-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7323246
N-(1-adamantyl)-3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanamide
CID 58545015
2-[2-[(5S,7S)-3-bromo-1-adamantyl]ethyl]isoindole-1,3-dione
CID 98613652
(4R,5S,6S,7R)-1,3-bis[2-(1-adamantyl)ethyl]-4,7-dibenzyl-5,6-dihydroxy-1,3-diazepan-2-one
CID 5327195
1-[2-(1-adamantyl)ethyl]piperidine-4-carboxylic acid
CID 43441462
1-[(2,4-dioxo-1-adamantyl)methyl]pyrrole-2,5-dione
CID 139917269
[(5S,7S)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1-adamantyl] acetate
CID 98052185
(1S,2R,6R,7S,8R,10R)-4-(1-adamantylmethyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 129430718
1-[1-[2-(1-adamantyl)ethyl]triazol-4-yl]-N-methylmethanamine
CID 66216658
1-(10-hydroxydecyl)pyrrole-2,5-dione
CID 68660027
1-[2-[2-[2-[2-[[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxymethyl]-1-bicyclo[1.1.1]pentanyl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]pyrrole-2,5-dione
CID 168985617
1-adamantylmethyl 2-(2,5-dioxopyrrol-1-yl)benzoate
CID 102490414

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).