6-ethynyl-4-fluoro-3-methyl-5-propan-2-yl-1H-pyridin-2-one

C11H12FNO — CID 122543538

IUPAC6-ethynyl-4-fluoro-3-methyl-5-propan-2-yl-1H-pyridin-2-one
SMILESC#Cc1[nH]c(=O)c(C)c(F)c1C(C)C
InChIInChI=1S/C11H12FNO/c1-5-8-9(6(2)3)10(12)7(4)11(14)13-8/h1,6H,2-4H3,(H,13,14)
InChIKeyQCKXTSXTQDHGAN-UHFFFAOYSA-N
MW193.22 g/mol
LogP1.93
Rot. Bonds1

About 6-ethynyl-4-fluoro-3-methyl-5-propan-2-yl-1H-pyridin-2-one

6-ethynyl-4-fluoro-3-methyl-5-propan-2-yl-1H-pyridin-2-one (PubChem CID 122543538) has the molecular formula C11H12FNO and a molecular weight of 193.22 g/mol. Its IUPAC name is 6-ethynyl-4-fluoro-3-methyl-5-propan-2-yl-1H-pyridin-2-one.

Molecular Properties

Compound Name6-ethynyl-4-fluoro-3-methyl-5-propan-2-yl-1H-pyridin-2-one
PubChem CID122543538
Molecular FormulaC11H12FNO
Molecular Weight193.22 g/mol
Exact Mass193.09
IUPAC Name6-ethynyl-4-fluoro-3-methyl-5-propan-2-yl-1H-pyridin-2-one
SMILESC#Cc1[nH]c(=O)c(C)c(F)c1C(C)C
InChIInChI=1S/C11H12FNO/c1-5-8-9(6(2)3)10(12)7(4)11(14)13-8/h1,6H,2-4H3,(H,13,14)
InChIKeyQCKXTSXTQDHGAN-UHFFFAOYSA-N
XLogP1.93
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.22
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 6-ethynyl-4-fluoro-3-methyl-5-propan-2-yl-1H-pyridin-2-one?
The IUPAC name of 6-ethynyl-4-fluoro-3-methyl-5-propan-2-yl-1H-pyridin-2-one (CID 122543538) is 6-ethynyl-4-fluoro-3-methyl-5-propan-2-yl-1H-pyridin-2-one.
What is the SMILES notation for 6-ethynyl-4-fluoro-3-methyl-5-propan-2-yl-1H-pyridin-2-one?
The canonical SMILES for 6-ethynyl-4-fluoro-3-methyl-5-propan-2-yl-1H-pyridin-2-one is C#Cc1[nH]c(=O)c(C)c(F)c1C(C)C.
What is the InChIKey of 6-ethynyl-4-fluoro-3-methyl-5-propan-2-yl-1H-pyridin-2-one?
The InChIKey is QCKXTSXTQDHGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO/c1-5-8-9(6(2)3)10(12)7(4)11(14)13-8/h1,6H,2-4H3,(H,13,14).
What are the key properties of 6-ethynyl-4-fluoro-3-methyl-5-propan-2-yl-1H-pyridin-2-one?
6-ethynyl-4-fluoro-3-methyl-5-propan-2-yl-1H-pyridin-2-one has a molecular weight of 193.22 g/mol, XLogP of 1.93, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethynyl-4-fluoro-3-methyl-5-propan-2-yl-1H-pyridin-2-one is sourced from PubChem (CID 122543538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).