1-(2,6-dimethoxy-3-pyridinyl)-4-ethynylpyrrolidin-2-one

C13H14N2O3 — CID 168500900

IUPAC1-(2,6-dimethoxy-3-pyridinyl)-4-ethynylpyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2ccc(OC)nc2OC)C1
InChIInChI=1S/C13H14N2O3/c1-4-9-7-12(16)15(8-9)10-5-6-11(17-2)14-13(10)18-3/h1,5-6,9H,7-8H2,2-3H3
InChIKeyMECJRXAVYUJCPJ-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.08
Rot. Bonds3

About 1-(2,6-dimethoxy-3-pyridinyl)-4-ethynylpyrrolidin-2-one

1-(2,6-dimethoxy-3-pyridinyl)-4-ethynylpyrrolidin-2-one (PubChem CID 168500900) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 1-(2,6-dimethoxy-3-pyridinyl)-4-ethynylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(2,6-dimethoxy-3-pyridinyl)-4-ethynylpyrrolidin-2-one
PubChem CID168500900
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name1-(2,6-dimethoxy-3-pyridinyl)-4-ethynylpyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2ccc(OC)nc2OC)C1
InChIInChI=1S/C13H14N2O3/c1-4-9-7-12(16)15(8-9)10-5-6-11(17-2)14-13(10)18-3/h1,5-6,9H,7-8H2,2-3H3
InChIKeyMECJRXAVYUJCPJ-UHFFFAOYSA-N
XLogP1.08
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-ethynyl-1-(5-methoxypyrimidin-2-yl)pyrrolidin-2-one
CID 168500948
4-ethynyl-1-(3-methoxyphenyl)pyrrolidin-2-one
CID 168500928
4-ethynyl-1-(2-methoxy-4-nitrophenyl)pyrrolidin-2-one
CID 168500823
methyl 1-(6-bromo-2-methoxy-3-pyridinyl)-5-oxopyrrolidine-3-carboxylate
CID 168693487
methyl 3-(4-ethynyl-2-oxopyrrolidin-1-yl)-4-methoxybenzoate
CID 168500708
1-(5-chloro-2-methoxy-4-methylphenyl)-4-ethynylpyrrolidin-2-one
CID 168501063
4-ethynyl-1-(8-methylquinolin-5-yl)pyrrolidin-2-one
CID 168501102
1-(2-bromo-6-methoxy-3-pyridinyl)-4-(bromomethyl)pyrrolidin-2-one
CID 168504219
4-ethynyl-1-(4-methylphenyl)pyrrolidin-2-one
CID 168501132
1-(2-ethoxy-4-fluorophenyl)-4-ethynylpyrrolidin-2-one
CID 168500548
4-ethynyl-1-(2-piperidin-1-ylphenyl)pyrrolidin-2-one
CID 168502435
1-(2-chloro-4-hydroxyphenyl)-4-ethynylpyrrolidin-2-one
CID 168502395

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethoxy-3-pyridinyl)-4-ethynylpyrrolidin-2-one?
The IUPAC name of 1-(2,6-dimethoxy-3-pyridinyl)-4-ethynylpyrrolidin-2-one (CID 168500900) is 1-(2,6-dimethoxy-3-pyridinyl)-4-ethynylpyrrolidin-2-one.
What is the SMILES notation for 1-(2,6-dimethoxy-3-pyridinyl)-4-ethynylpyrrolidin-2-one?
The canonical SMILES for 1-(2,6-dimethoxy-3-pyridinyl)-4-ethynylpyrrolidin-2-one is C#CC1CC(=O)N(c2ccc(OC)nc2OC)C1.
What is the InChIKey of 1-(2,6-dimethoxy-3-pyridinyl)-4-ethynylpyrrolidin-2-one?
The InChIKey is MECJRXAVYUJCPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-4-9-7-12(16)15(8-9)10-5-6-11(17-2)14-13(10)18-3/h1,5-6,9H,7-8H2,2-3H3.
What are the key properties of 1-(2,6-dimethoxy-3-pyridinyl)-4-ethynylpyrrolidin-2-one?
1-(2,6-dimethoxy-3-pyridinyl)-4-ethynylpyrrolidin-2-one has a molecular weight of 246.27 g/mol, XLogP of 1.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethoxy-3-pyridinyl)-4-ethynylpyrrolidin-2-one is sourced from PubChem (CID 168500900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).