5-(3-hydroxyprop-1-ynyl)-3-methyl-1H-pyridin-2-one

C9H9NO2 — CID 169484841

IUPAC5-(3-hydroxyprop-1-ynyl)-3-methyl-1H-pyridin-2-one
SMILESCc1cc(C#CCO)c[nH]c1=O
InChIInChI=1S/C9H9NO2/c1-7-5-8(3-2-4-11)6-10-9(7)12/h5-6,11H,4H2,1H3,(H,10,12)
InChIKeyBLMRQTDRHSJDLE-UHFFFAOYSA-N
MW163.18 g/mol
LogP0.03
Rot. Bonds

About 5-(3-hydroxyprop-1-ynyl)-3-methyl-1H-pyridin-2-one

5-(3-hydroxyprop-1-ynyl)-3-methyl-1H-pyridin-2-one (PubChem CID 169484841) has the molecular formula C9H9NO2 and a molecular weight of 163.18 g/mol. Its IUPAC name is 5-(3-hydroxyprop-1-ynyl)-3-methyl-1H-pyridin-2-one.

Molecular Properties

Compound Name5-(3-hydroxyprop-1-ynyl)-3-methyl-1H-pyridin-2-one
PubChem CID169484841
Molecular FormulaC9H9NO2
Molecular Weight163.18 g/mol
Exact Mass163.06
IUPAC Name5-(3-hydroxyprop-1-ynyl)-3-methyl-1H-pyridin-2-one
SMILESCc1cc(C#CCO)c[nH]c1=O
InChIInChI=1S/C9H9NO2/c1-7-5-8(3-2-4-11)6-10-9(7)12/h5-6,11H,4H2,1H3,(H,10,12)
InChIKeyBLMRQTDRHSJDLE-UHFFFAOYSA-N
XLogP0.03
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 50.03
H-Bond Donors ≤ 52
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 5-(3-hydroxyprop-1-ynyl)-3-methyl-1H-pyridin-2-one?
The IUPAC name of 5-(3-hydroxyprop-1-ynyl)-3-methyl-1H-pyridin-2-one (CID 169484841) is 5-(3-hydroxyprop-1-ynyl)-3-methyl-1H-pyridin-2-one.
What is the SMILES notation for 5-(3-hydroxyprop-1-ynyl)-3-methyl-1H-pyridin-2-one?
The canonical SMILES for 5-(3-hydroxyprop-1-ynyl)-3-methyl-1H-pyridin-2-one is Cc1cc(C#CCO)c[nH]c1=O.
What is the InChIKey of 5-(3-hydroxyprop-1-ynyl)-3-methyl-1H-pyridin-2-one?
The InChIKey is BLMRQTDRHSJDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2/c1-7-5-8(3-2-4-11)6-10-9(7)12/h5-6,11H,4H2,1H3,(H,10,12).
What are the key properties of 5-(3-hydroxyprop-1-ynyl)-3-methyl-1H-pyridin-2-one?
5-(3-hydroxyprop-1-ynyl)-3-methyl-1H-pyridin-2-one has a molecular weight of 163.18 g/mol, XLogP of 0.03, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-hydroxyprop-1-ynyl)-3-methyl-1H-pyridin-2-one is sourced from PubChem (CID 169484841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).