1-(2,5-dimethylpyrrolidin-1-yl)pent-4-yn-1-one

C11H17NO — CID 131019045

IUPAC1-(2,5-dimethylpyrrolidin-1-yl)pent-4-yn-1-one
SMILESC#CCCC(=O)N1C(C)CCC1C
InChIInChI=1S/C11H17NO/c1-4-5-6-11(13)12-9(2)7-8-10(12)3/h1,9-10H,5-8H2,2-3H3
InChIKeyXVGXLWPUZGNUIW-UHFFFAOYSA-N
MW179.26 g/mol
LogP1.80
Rot. Bonds2

About 1-(2,5-dimethylpyrrolidin-1-yl)pent-4-yn-1-one

1-(2,5-dimethylpyrrolidin-1-yl)pent-4-yn-1-one (PubChem CID 131019045) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is 1-(2,5-dimethylpyrrolidin-1-yl)pent-4-yn-1-one.

Molecular Properties

Compound Name1-(2,5-dimethylpyrrolidin-1-yl)pent-4-yn-1-one
PubChem CID131019045
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name1-(2,5-dimethylpyrrolidin-1-yl)pent-4-yn-1-one
SMILESC#CCCC(=O)N1C(C)CCC1C
InChIInChI=1S/C11H17NO/c1-4-5-6-11(13)12-9(2)7-8-10(12)3/h1,9-10H,5-8H2,2-3H3
InChIKeyXVGXLWPUZGNUIW-UHFFFAOYSA-N
XLogP1.80
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylpyrrolidin-1-yl)pent-4-yn-1-one?
The IUPAC name of 1-(2,5-dimethylpyrrolidin-1-yl)pent-4-yn-1-one (CID 131019045) is 1-(2,5-dimethylpyrrolidin-1-yl)pent-4-yn-1-one.
What is the SMILES notation for 1-(2,5-dimethylpyrrolidin-1-yl)pent-4-yn-1-one?
The canonical SMILES for 1-(2,5-dimethylpyrrolidin-1-yl)pent-4-yn-1-one is C#CCCC(=O)N1C(C)CCC1C.
What is the InChIKey of 1-(2,5-dimethylpyrrolidin-1-yl)pent-4-yn-1-one?
The InChIKey is XVGXLWPUZGNUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO/c1-4-5-6-11(13)12-9(2)7-8-10(12)3/h1,9-10H,5-8H2,2-3H3.
What are the key properties of 1-(2,5-dimethylpyrrolidin-1-yl)pent-4-yn-1-one?
1-(2,5-dimethylpyrrolidin-1-yl)pent-4-yn-1-one has a molecular weight of 179.26 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylpyrrolidin-1-yl)pent-4-yn-1-one is sourced from PubChem (CID 131019045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).