5-tert-butyl-2-ethynylpyridine

C11H13N — CID 74788346

IUPAC5-tert-butyl-2-ethynylpyridine
SMILESC#Cc1ccc(C(C)(C)C)cn1
InChIInChI=1S/C11H13N/c1-5-10-7-6-9(8-12-10)11(2,3)4/h1,6-8H,2-4H3
InChIKeyPXMOGNNWQKFFQE-UHFFFAOYSA-N
MW159.23 g/mol
LogP2.36
Rot. Bonds

About 5-tert-butyl-2-ethynylpyridine

5-tert-butyl-2-ethynylpyridine (PubChem CID 74788346) has the molecular formula C11H13N and a molecular weight of 159.23 g/mol. Its IUPAC name is 5-tert-butyl-2-ethynylpyridine.

Molecular Properties

Compound Name5-tert-butyl-2-ethynylpyridine
PubChem CID74788346
Molecular FormulaC11H13N
Molecular Weight159.23 g/mol
Exact Mass159.10
IUPAC Name5-tert-butyl-2-ethynylpyridine
SMILESC#Cc1ccc(C(C)(C)C)cn1
InChIInChI=1S/C11H13N/c1-5-10-7-6-9(8-12-10)11(2,3)4/h1,6-8H,2-4H3
InChIKeyPXMOGNNWQKFFQE-UHFFFAOYSA-N
XLogP2.36
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 52.36
H-Bond Donors ≤ 50
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 5-tert-butyl-2-ethynylpyridine?
The IUPAC name of 5-tert-butyl-2-ethynylpyridine (CID 74788346) is 5-tert-butyl-2-ethynylpyridine.
What is the SMILES notation for 5-tert-butyl-2-ethynylpyridine?
The canonical SMILES for 5-tert-butyl-2-ethynylpyridine is C#Cc1ccc(C(C)(C)C)cn1.
What is the InChIKey of 5-tert-butyl-2-ethynylpyridine?
The InChIKey is PXMOGNNWQKFFQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N/c1-5-10-7-6-9(8-12-10)11(2,3)4/h1,6-8H,2-4H3.
What are the key properties of 5-tert-butyl-2-ethynylpyridine?
5-tert-butyl-2-ethynylpyridine has a molecular weight of 159.23 g/mol, XLogP of 2.36, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-ethynylpyridine is sourced from PubChem (CID 74788346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).