1-[(2,4-dioxo-1-adamantyl)methyl]pyrrole-2,5-dione

C15H15NO4 — CID 139917269

IUPAC1-[(2,4-dioxo-1-adamantyl)methyl]pyrrole-2,5-dione
SMILESO=C1C2CC3CC1C(=O)C(CN1C(=O)C=CC1=O)(C3)C2
InChIInChI=1S/C15H15NO4/c17-11-1-2-12(18)16(11)7-15-5-8-3-9(6-15)13(19)10(4-8)14(15)20/h1-2,8-10H,3-7H2
InChIKeyCHGAPYHUUYPHCH-UHFFFAOYSA-N
MW273.29 g/mol
LogP0.49
Rot. Bonds2

About 1-[(2,4-dioxo-1-adamantyl)methyl]pyrrole-2,5-dione

1-[(2,4-dioxo-1-adamantyl)methyl]pyrrole-2,5-dione (PubChem CID 139917269) has the molecular formula C15H15NO4 and a molecular weight of 273.29 g/mol. Its IUPAC name is 1-[(2,4-dioxo-1-adamantyl)methyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[(2,4-dioxo-1-adamantyl)methyl]pyrrole-2,5-dione
PubChem CID139917269
Molecular FormulaC15H15NO4
Molecular Weight273.29 g/mol
Exact Mass273.10
IUPAC Name1-[(2,4-dioxo-1-adamantyl)methyl]pyrrole-2,5-dione
SMILESO=C1C2CC3CC1C(=O)C(CN1C(=O)C=CC1=O)(C3)C2
InChIInChI=1S/C15H15NO4/c17-11-1-2-12(18)16(11)7-15-5-8-3-9(6-15)13(19)10(4-8)14(15)20/h1-2,8-10H,3-7H2
InChIKeyCHGAPYHUUYPHCH-UHFFFAOYSA-N
XLogP0.49
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 50.49
H-Bond Donors ≤ 50
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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Related Compounds

1-[2-(1-adamantyl)ethyl]pyrrole-2,5-dione
CID 139909086
2-(2-oxo-1-adamantyl)acetic acid
CID 5021744
(1S,5S)-adamantane-2,4-dione
CID 98117428
2-oxoadamantane-1-carbonitrile
CID 18942877
1-[(2-phenyloxiran-2-yl)methyl]pyrrole-2,5-dione
CID 122459540
1-[[1-(1-benzothiophen-2-yl)cyclopropyl]methyl]pyrrole-2,5-dione
CID 71249258
1-[(2,5-dioxopyrrol-1-yl)methyl]cyclopropane-1-carboxylic acid
CID 115450308
1-aminoadamantan-2-one;hydrochloride
CID 12563251
1-[(2-ethyloxiran-2-yl)methyl]pyrrole-2,5-dione
CID 122459298
(4-oxo-1-adamantyl) formate
CID 91330974
1-[(2-methylcyclopropyl)methyl]pyrrole-2,5-dione
CID 115586418
1-phenyladamantan-2-one
CID 14194605

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dioxo-1-adamantyl)methyl]pyrrole-2,5-dione?
The IUPAC name of 1-[(2,4-dioxo-1-adamantyl)methyl]pyrrole-2,5-dione (CID 139917269) is 1-[(2,4-dioxo-1-adamantyl)methyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[(2,4-dioxo-1-adamantyl)methyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[(2,4-dioxo-1-adamantyl)methyl]pyrrole-2,5-dione is O=C1C2CC3CC1C(=O)C(CN1C(=O)C=CC1=O)(C3)C2.
What is the InChIKey of 1-[(2,4-dioxo-1-adamantyl)methyl]pyrrole-2,5-dione?
The InChIKey is CHGAPYHUUYPHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4/c17-11-1-2-12(18)16(11)7-15-5-8-3-9(6-15)13(19)10(4-8)14(15)20/h1-2,8-10H,3-7H2.
What are the key properties of 1-[(2,4-dioxo-1-adamantyl)methyl]pyrrole-2,5-dione?
1-[(2,4-dioxo-1-adamantyl)methyl]pyrrole-2,5-dione has a molecular weight of 273.29 g/mol, XLogP of 0.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dioxo-1-adamantyl)methyl]pyrrole-2,5-dione is sourced from PubChem (CID 139917269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).