(2-methyl-4-pyridin-2-ylbut-3-yn-2-yl) acetate

C12H13NO2 — CID 154719080

IUPAC(2-methyl-4-pyridin-2-ylbut-3-yn-2-yl) acetate
SMILESCC(=O)OC(C)(C)C#Cc1ccccn1
InChIInChI=1S/C12H13NO2/c1-10(14)15-12(2,3)8-7-11-6-4-5-9-13-11/h4-6,9H,1-3H3
InChIKeyJPPUTNVSDSGPSW-UHFFFAOYSA-N
MW203.24 g/mol
LogP1.77
Rot. Bonds1

About (2-methyl-4-pyridin-2-ylbut-3-yn-2-yl) acetate

(2-methyl-4-pyridin-2-ylbut-3-yn-2-yl) acetate (PubChem CID 154719080) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is (2-methyl-4-pyridin-2-ylbut-3-yn-2-yl) acetate.

Molecular Properties

Compound Name(2-methyl-4-pyridin-2-ylbut-3-yn-2-yl) acetate
PubChem CID154719080
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name(2-methyl-4-pyridin-2-ylbut-3-yn-2-yl) acetate
SMILESCC(=O)OC(C)(C)C#Cc1ccccn1
InChIInChI=1S/C12H13NO2/c1-10(14)15-12(2,3)8-7-11-6-4-5-9-13-11/h4-6,9H,1-3H3
InChIKeyJPPUTNVSDSGPSW-UHFFFAOYSA-N
XLogP1.77
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-formylphenyl)-2-methylbut-3-yn-2-yl] acetate
CID 102032203
tert-butyl 3-hydroxy-3-(2-pyridin-2-ylethynyl)azetidine-1-carboxylate
CID 90344395
1,1-diphenyl-3-pyridin-2-ylprop-2-yn-1-ol
CID 102477720
5-pyridin-2-ylpent-4-ynoic acid
CID 66598382
2-pyridin-2-ylethynyl pyridine-2-carboxylate
CID 154461322
2-(2-pyridin-2-ylethynyl)pyridine-4-carboxylic acid
CID 118478791
tert-butyl 2-[[4-(2-pyridin-2-ylethynyl)phenyl]sulfonylamino]acetate
CID 67589903
[dimethyl(2-pyridin-2-ylethynyl)silyl]oxy-dimethyl-(2-pyridin-2-ylethynyl)silane
CID 101345226
dicopper;bis(pyridine-2-carbonitrile);tetraacetate
CID 139086400
methyl 2-(2-pyridin-2-ylethynyl)cyclopentene-1-carboxylate
CID 70086378
(2-methyl-1-pyridin-2-ylpropan-2-yl) 3-oxobutanoate
CID 174998707
dimethyl(2-pyridin-2-ylethynyl)silane
CID 155627519

Frequently Asked Questions

What is the IUPAC name of (2-methyl-4-pyridin-2-ylbut-3-yn-2-yl) acetate?
The IUPAC name of (2-methyl-4-pyridin-2-ylbut-3-yn-2-yl) acetate (CID 154719080) is (2-methyl-4-pyridin-2-ylbut-3-yn-2-yl) acetate.
What is the SMILES notation for (2-methyl-4-pyridin-2-ylbut-3-yn-2-yl) acetate?
The canonical SMILES for (2-methyl-4-pyridin-2-ylbut-3-yn-2-yl) acetate is CC(=O)OC(C)(C)C#Cc1ccccn1.
What is the InChIKey of (2-methyl-4-pyridin-2-ylbut-3-yn-2-yl) acetate?
The InChIKey is JPPUTNVSDSGPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c1-10(14)15-12(2,3)8-7-11-6-4-5-9-13-11/h4-6,9H,1-3H3.
What are the key properties of (2-methyl-4-pyridin-2-ylbut-3-yn-2-yl) acetate?
(2-methyl-4-pyridin-2-ylbut-3-yn-2-yl) acetate has a molecular weight of 203.24 g/mol, XLogP of 1.77, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-4-pyridin-2-ylbut-3-yn-2-yl) acetate is sourced from PubChem (CID 154719080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).