5-prop-2-ynylpyrrolidin-2-one

C7H9NO — CID 45092444

IUPAC5-prop-2-ynylpyrrolidin-2-one
SMILESC#CCC1CCC(=O)N1
InChIInChI=1S/C7H9NO/c1-2-3-6-4-5-7(9)8-6/h1,6H,3-5H2,(H,8,9)
InChIKeyAGYBTLLNMAQGLI-UHFFFAOYSA-N
MW123.15 g/mol
LogP0.29
Rot. Bonds1

About 5-prop-2-ynylpyrrolidin-2-one

5-prop-2-ynylpyrrolidin-2-one (PubChem CID 45092444) has the molecular formula C7H9NO and a molecular weight of 123.15 g/mol. Its IUPAC name is 5-prop-2-ynylpyrrolidin-2-one.

Molecular Properties

Compound Name5-prop-2-ynylpyrrolidin-2-one
PubChem CID45092444
Molecular FormulaC7H9NO
Molecular Weight123.15 g/mol
Exact Mass123.07
IUPAC Name5-prop-2-ynylpyrrolidin-2-one
SMILESC#CCC1CCC(=O)N1
InChIInChI=1S/C7H9NO/c1-2-3-6-4-5-7(9)8-6/h1,6H,3-5H2,(H,8,9)
InChIKeyAGYBTLLNMAQGLI-UHFFFAOYSA-N
XLogP0.29
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.15
LogP ≤ 50.29
H-Bond Donors ≤ 51
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 5-prop-2-ynylpyrrolidin-2-one?
The IUPAC name of 5-prop-2-ynylpyrrolidin-2-one (CID 45092444) is 5-prop-2-ynylpyrrolidin-2-one.
What is the SMILES notation for 5-prop-2-ynylpyrrolidin-2-one?
The canonical SMILES for 5-prop-2-ynylpyrrolidin-2-one is C#CCC1CCC(=O)N1.
What is the InChIKey of 5-prop-2-ynylpyrrolidin-2-one?
The InChIKey is AGYBTLLNMAQGLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO/c1-2-3-6-4-5-7(9)8-6/h1,6H,3-5H2,(H,8,9).
What are the key properties of 5-prop-2-ynylpyrrolidin-2-one?
5-prop-2-ynylpyrrolidin-2-one has a molecular weight of 123.15 g/mol, XLogP of 0.29, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-prop-2-ynylpyrrolidin-2-one is sourced from PubChem (CID 45092444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).