3-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-pyridin-4-one

C11H10N2O2 — CID 168502482

IUPAC3-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-pyridin-4-one
SMILESC#CC1CC(=O)N(c2c[nH]ccc2=O)C1
InChIInChI=1S/C11H10N2O2/c1-2-8-5-11(15)13(7-8)9-6-12-4-3-10(9)14/h1,3-4,6,8H,5,7H2,(H,12,14)
InChIKeyJUPQHBJVDVYZRJ-UHFFFAOYSA-N
MW202.21 g/mol
LogP0.36
Rot. Bonds1

About 3-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-pyridin-4-one

3-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-pyridin-4-one (PubChem CID 168502482) has the molecular formula C11H10N2O2 and a molecular weight of 202.21 g/mol. Its IUPAC name is 3-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-pyridin-4-one.

Molecular Properties

Compound Name3-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-pyridin-4-one
PubChem CID168502482
Molecular FormulaC11H10N2O2
Molecular Weight202.21 g/mol
Exact Mass202.07
IUPAC Name3-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-pyridin-4-one
SMILESC#CC1CC(=O)N(c2c[nH]ccc2=O)C1
InChIInChI=1S/C11H10N2O2/c1-2-8-5-11(15)13(7-8)9-6-12-4-3-10(9)14/h1,3-4,6,8H,5,7H2,(H,12,14)
InChIKeyJUPQHBJVDVYZRJ-UHFFFAOYSA-N
XLogP0.36
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-ethynyl-1-(2-piperidin-1-ylphenyl)pyrrolidin-2-one
CID 168502435
1-(2,5-dibromophenyl)-4-ethynylpyrrolidin-2-one
CID 168502076
4-ethynyl-1-(2-methyl-5-methylsulfonylphenyl)pyrrolidin-2-one
CID 168501187
4-ethynyl-1-(4-methylphenyl)pyrrolidin-2-one
CID 168501132
1-(5-chloro-2-hydroxyphenyl)-4-ethynylpyrrolidin-2-one
CID 168502101
1-(2-chloro-4-hydroxyphenyl)-4-ethynylpyrrolidin-2-one
CID 168502395
1-(2-dimethylphosphorylphenyl)-4-ethynylpyrrolidin-2-one
CID 168500963
1-(2-chloro-4,5-difluorophenyl)-4-ethynylpyrrolidin-2-one
CID 168502070
4-ethynyl-1-isoquinolin-5-ylpyrrolidin-2-one
CID 168502618
4-ethynyl-1-(3-methyl-2-nitrophenyl)pyrrolidin-2-one
CID 168501375
1-(3-amino-2-chloro-4-pyridinyl)-4-ethynylpyrrolidin-2-one
CID 168502470
1-(2,6-dimethylphenyl)-4-ethynylpyrrolidin-2-one
CID 168501354

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-pyridin-4-one?
The IUPAC name of 3-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-pyridin-4-one (CID 168502482) is 3-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-pyridin-4-one.
What is the SMILES notation for 3-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-pyridin-4-one?
The canonical SMILES for 3-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-pyridin-4-one is C#CC1CC(=O)N(c2c[nH]ccc2=O)C1.
What is the InChIKey of 3-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-pyridin-4-one?
The InChIKey is JUPQHBJVDVYZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2/c1-2-8-5-11(15)13(7-8)9-6-12-4-3-10(9)14/h1,3-4,6,8H,5,7H2,(H,12,14).
What are the key properties of 3-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-pyridin-4-one?
3-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-pyridin-4-one has a molecular weight of 202.21 g/mol, XLogP of 0.36, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-pyridin-4-one is sourced from PubChem (CID 168502482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).