3-(4-ethynyl-2-oxopyrrolidin-1-yl)-5-methyl-1H-pyridin-2-one

C12H12N2O2 — CID 168501154

IUPAC3-(4-ethynyl-2-oxopyrrolidin-1-yl)-5-methyl-1H-pyridin-2-one
SMILESC#CC1CC(=O)N(c2cc(C)c[nH]c2=O)C1
InChIInChI=1S/C12H12N2O2/c1-3-9-5-11(15)14(7-9)10-4-8(2)6-13-12(10)16/h1,4,6,9H,5,7H2,2H3,(H,13,16)
InChIKeyHJAVJKGEYRSOLL-UHFFFAOYSA-N
MW216.24 g/mol
LogP0.67
Rot. Bonds1

About 3-(4-ethynyl-2-oxopyrrolidin-1-yl)-5-methyl-1H-pyridin-2-one

3-(4-ethynyl-2-oxopyrrolidin-1-yl)-5-methyl-1H-pyridin-2-one (PubChem CID 168501154) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 3-(4-ethynyl-2-oxopyrrolidin-1-yl)-5-methyl-1H-pyridin-2-one.

Molecular Properties

Compound Name3-(4-ethynyl-2-oxopyrrolidin-1-yl)-5-methyl-1H-pyridin-2-one
PubChem CID168501154
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name3-(4-ethynyl-2-oxopyrrolidin-1-yl)-5-methyl-1H-pyridin-2-one
SMILESC#CC1CC(=O)N(c2cc(C)c[nH]c2=O)C1
InChIInChI=1S/C12H12N2O2/c1-3-9-5-11(15)14(7-9)10-4-8(2)6-13-12(10)16/h1,4,6,9H,5,7H2,2H3,(H,13,16)
InChIKeyHJAVJKGEYRSOLL-UHFFFAOYSA-N
XLogP0.67
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-(4-ethynyl-2-oxopyrrolidin-1-yl)-5-methyl-1H-pyridin-2-one?
The IUPAC name of 3-(4-ethynyl-2-oxopyrrolidin-1-yl)-5-methyl-1H-pyridin-2-one (CID 168501154) is 3-(4-ethynyl-2-oxopyrrolidin-1-yl)-5-methyl-1H-pyridin-2-one.
What is the SMILES notation for 3-(4-ethynyl-2-oxopyrrolidin-1-yl)-5-methyl-1H-pyridin-2-one?
The canonical SMILES for 3-(4-ethynyl-2-oxopyrrolidin-1-yl)-5-methyl-1H-pyridin-2-one is C#CC1CC(=O)N(c2cc(C)c[nH]c2=O)C1.
What is the InChIKey of 3-(4-ethynyl-2-oxopyrrolidin-1-yl)-5-methyl-1H-pyridin-2-one?
The InChIKey is HJAVJKGEYRSOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-3-9-5-11(15)14(7-9)10-4-8(2)6-13-12(10)16/h1,4,6,9H,5,7H2,2H3,(H,13,16).
What are the key properties of 3-(4-ethynyl-2-oxopyrrolidin-1-yl)-5-methyl-1H-pyridin-2-one?
3-(4-ethynyl-2-oxopyrrolidin-1-yl)-5-methyl-1H-pyridin-2-one has a molecular weight of 216.24 g/mol, XLogP of 0.67, 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)-5-methyl-1H-pyridin-2-one is sourced from PubChem (CID 168501154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).