3-benzyl-4-hydroxy-1-prop-2-ynylpyridin-2-one

C15H13NO2 — CID 54687585

IUPAC3-benzyl-4-hydroxy-1-prop-2-ynylpyridin-2-one
SMILESC#CCn1ccc(O)c(Cc2ccccc2)c1=O
InChIInChI=1S/C15H13NO2/c1-2-9-16-10-8-14(17)13(15(16)18)11-12-6-4-3-5-7-12/h1,3-8,10,17H,9,11H2
InChIKeyVMEUMBSFEHWEMB-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.78
Rot. Bonds3

About 3-benzyl-4-hydroxy-1-prop-2-ynylpyridin-2-one

3-benzyl-4-hydroxy-1-prop-2-ynylpyridin-2-one (PubChem CID 54687585) has the molecular formula C15H13NO2 and a molecular weight of 239.27 g/mol. Its IUPAC name is 3-benzyl-4-hydroxy-1-prop-2-ynylpyridin-2-one.

Molecular Properties

Compound Name3-benzyl-4-hydroxy-1-prop-2-ynylpyridin-2-one
PubChem CID54687585
Molecular FormulaC15H13NO2
Molecular Weight239.27 g/mol
Exact Mass239.09
IUPAC Name3-benzyl-4-hydroxy-1-prop-2-ynylpyridin-2-one
SMILESC#CCn1ccc(O)c(Cc2ccccc2)c1=O
InChIInChI=1S/C15H13NO2/c1-2-9-16-10-8-14(17)13(15(16)18)11-12-6-4-3-5-7-12/h1,3-8,10,17H,9,11H2
InChIKeyVMEUMBSFEHWEMB-UHFFFAOYSA-N
XLogP1.78
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-benzyl-4-hydroxy-1-prop-2-ynylpyridin-2-one?
The IUPAC name of 3-benzyl-4-hydroxy-1-prop-2-ynylpyridin-2-one (CID 54687585) is 3-benzyl-4-hydroxy-1-prop-2-ynylpyridin-2-one.
What is the SMILES notation for 3-benzyl-4-hydroxy-1-prop-2-ynylpyridin-2-one?
The canonical SMILES for 3-benzyl-4-hydroxy-1-prop-2-ynylpyridin-2-one is C#CCn1ccc(O)c(Cc2ccccc2)c1=O.
What is the InChIKey of 3-benzyl-4-hydroxy-1-prop-2-ynylpyridin-2-one?
The InChIKey is VMEUMBSFEHWEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO2/c1-2-9-16-10-8-14(17)13(15(16)18)11-12-6-4-3-5-7-12/h1,3-8,10,17H,9,11H2.
What are the key properties of 3-benzyl-4-hydroxy-1-prop-2-ynylpyridin-2-one?
3-benzyl-4-hydroxy-1-prop-2-ynylpyridin-2-one has a molecular weight of 239.27 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-hydroxy-1-prop-2-ynylpyridin-2-one is sourced from PubChem (CID 54687585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).