3,3-dimethyl-1-pent-4-ynylpyrrolidine-2,5-dione

C11H15NO2 — CID 115872212

IUPAC3,3-dimethyl-1-pent-4-ynylpyrrolidine-2,5-dione
SMILESC#CCCCN1C(=O)CC(C)(C)C1=O
InChIInChI=1S/C11H15NO2/c1-4-5-6-7-12-9(13)8-11(2,3)10(12)14/h1H,5-8H2,2-3H3
InChIKeyPFSNDLSGAOAJKF-UHFFFAOYSA-N
MW193.25 g/mol
LogP1.18
Rot. Bonds3

About 3,3-dimethyl-1-pent-4-ynylpyrrolidine-2,5-dione

3,3-dimethyl-1-pent-4-ynylpyrrolidine-2,5-dione (PubChem CID 115872212) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is 3,3-dimethyl-1-pent-4-ynylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3,3-dimethyl-1-pent-4-ynylpyrrolidine-2,5-dione
PubChem CID115872212
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC Name3,3-dimethyl-1-pent-4-ynylpyrrolidine-2,5-dione
SMILESC#CCCCN1C(=O)CC(C)(C)C1=O
InChIInChI=1S/C11H15NO2/c1-4-5-6-7-12-9(13)8-11(2,3)10(12)14/h1H,5-8H2,2-3H3
InChIKeyPFSNDLSGAOAJKF-UHFFFAOYSA-N
XLogP1.18
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-hex-5-ynyl-3,3-dimethylpyrrolidine-2,5-dione
CID 106209087
2-pent-4-ynyl-2-azaspiro[4.6]undecane-1,3-dione
CID 106220356
3-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)propanenitrile
CID 62734451
3,3-dimethyl-1-(4-oxopentyl)pyrrolidine-2,5-dione
CID 65301376
3,3-dimethyl-1-[2-(methylamino)ethyl]pyrrolidine-2,5-dione
CID 65297434
5-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)pentanehydrazide
CID 65301201
1-(6-amino-5,5-dimethylhexyl)-3,3-dimethylpyrrolidine-2,5-dione
CID 106708431
4,4-dimethyl-1-pent-4-ynylpiperidin-2-one
CID 131115488
1-pent-4-ynyl-1,3-diazinane-2,4,6-trione
CID 130477557
1-(3-hydroxy-3-methylbutyl)-3,3-dimethylpyrrolidine-2,5-dione
CID 79360715
5-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)-2-methyl-2-(methylamino)pentanamide
CID 65301490
1-hex-5-ynyl-5,5-dimethyl-1,3-diazinane-2,4,6-trione
CID 106211117

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-pent-4-ynylpyrrolidine-2,5-dione?
The IUPAC name of 3,3-dimethyl-1-pent-4-ynylpyrrolidine-2,5-dione (CID 115872212) is 3,3-dimethyl-1-pent-4-ynylpyrrolidine-2,5-dione.
What is the SMILES notation for 3,3-dimethyl-1-pent-4-ynylpyrrolidine-2,5-dione?
The canonical SMILES for 3,3-dimethyl-1-pent-4-ynylpyrrolidine-2,5-dione is C#CCCCN1C(=O)CC(C)(C)C1=O.
What is the InChIKey of 3,3-dimethyl-1-pent-4-ynylpyrrolidine-2,5-dione?
The InChIKey is PFSNDLSGAOAJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2/c1-4-5-6-7-12-9(13)8-11(2,3)10(12)14/h1H,5-8H2,2-3H3.
What are the key properties of 3,3-dimethyl-1-pent-4-ynylpyrrolidine-2,5-dione?
3,3-dimethyl-1-pent-4-ynylpyrrolidine-2,5-dione has a molecular weight of 193.25 g/mol, XLogP of 1.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-pent-4-ynylpyrrolidine-2,5-dione is sourced from PubChem (CID 115872212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).