3,4-dimethyl-1-pent-1-yn-3-ylpyrrolidine-2,5-dione

C11H15NO2 — CID 106226501

IUPAC3,4-dimethyl-1-pent-1-yn-3-ylpyrrolidine-2,5-dione
SMILESC#CC(CC)N1C(=O)C(C)C(C)C1=O
InChIInChI=1S/C11H15NO2/c1-5-9(6-2)12-10(13)7(3)8(4)11(12)14/h1,7-9H,6H2,2-4H3
InChIKeyNXRQCTZRRCWPEL-UHFFFAOYSA-N
MW193.25 g/mol
LogP1.04
Rot. Bonds2

About 3,4-dimethyl-1-pent-1-yn-3-ylpyrrolidine-2,5-dione

3,4-dimethyl-1-pent-1-yn-3-ylpyrrolidine-2,5-dione (PubChem CID 106226501) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is 3,4-dimethyl-1-pent-1-yn-3-ylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3,4-dimethyl-1-pent-1-yn-3-ylpyrrolidine-2,5-dione
PubChem CID106226501
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC Name3,4-dimethyl-1-pent-1-yn-3-ylpyrrolidine-2,5-dione
SMILESC#CC(CC)N1C(=O)C(C)C(C)C1=O
InChIInChI=1S/C11H15NO2/c1-5-9(6-2)12-10(13)7(3)8(4)11(12)14/h1,7-9H,6H2,2-4H3
InChIKeyNXRQCTZRRCWPEL-UHFFFAOYSA-N
XLogP1.04
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-pent-1-yn-3-ylazepane-2,7-dione
CID 106226536
3-hex-1-yn-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
CID 106226628
3,4-dimethyl-1-propan-2-ylpyrrolidine-2,5-dione
CID 22957000
2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)butanenitrile
CID 64834778
3-(cyclopropylamino)-1-pent-1-yn-3-ylpyrrolidin-2-one
CID 106224382
3-(methylamino)-1-pent-1-yn-3-ylpiperidin-2-one
CID 106224372
5-(3-fluorophenyl)-1-pent-1-yn-3-yl-1,3-diazinane-2,4,6-trione
CID 106225195
1-pent-1-yn-3-yl-1,3-diazinane-2,4-dione
CID 106225119
4-pent-1-yn-3-yl-1H-1,2,4-triazol-5-one
CID 106226503
2-(3-methyl-2,5-dioxopyrrolidin-1-yl)butanenitrile
CID 61123330
1-pent-1-yn-3-ylpyrrolidine
CID 90908432
3-pent-1-yn-3-yl-1,3-oxazinan-2-one
CID 106226498

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-1-pent-1-yn-3-ylpyrrolidine-2,5-dione?
The IUPAC name of 3,4-dimethyl-1-pent-1-yn-3-ylpyrrolidine-2,5-dione (CID 106226501) is 3,4-dimethyl-1-pent-1-yn-3-ylpyrrolidine-2,5-dione.
What is the SMILES notation for 3,4-dimethyl-1-pent-1-yn-3-ylpyrrolidine-2,5-dione?
The canonical SMILES for 3,4-dimethyl-1-pent-1-yn-3-ylpyrrolidine-2,5-dione is C#CC(CC)N1C(=O)C(C)C(C)C1=O.
What is the InChIKey of 3,4-dimethyl-1-pent-1-yn-3-ylpyrrolidine-2,5-dione?
The InChIKey is NXRQCTZRRCWPEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2/c1-5-9(6-2)12-10(13)7(3)8(4)11(12)14/h1,7-9H,6H2,2-4H3.
What are the key properties of 3,4-dimethyl-1-pent-1-yn-3-ylpyrrolidine-2,5-dione?
3,4-dimethyl-1-pent-1-yn-3-ylpyrrolidine-2,5-dione has a molecular weight of 193.25 g/mol, XLogP of 1.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-1-pent-1-yn-3-ylpyrrolidine-2,5-dione is sourced from PubChem (CID 106226501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).