5-tert-butyl-2-prop-2-ynylpyridine

C12H15N — CID 135295966

IUPAC5-tert-butyl-2-prop-2-ynylpyridine
SMILESC#CCc1ccc(C(C)(C)C)cn1
InChIInChI=1S/C12H15N/c1-5-6-11-8-7-10(9-13-11)12(2,3)4/h1,7-9H,6H2,2-4H3
InChIKeyAHFXQSCEVSEVBI-UHFFFAOYSA-N
MW173.26 g/mol
LogP2.55
Rot. Bonds1

About 5-tert-butyl-2-prop-2-ynylpyridine

5-tert-butyl-2-prop-2-ynylpyridine (PubChem CID 135295966) has the molecular formula C12H15N and a molecular weight of 173.26 g/mol. Its IUPAC name is 5-tert-butyl-2-prop-2-ynylpyridine.

Molecular Properties

Compound Name5-tert-butyl-2-prop-2-ynylpyridine
PubChem CID135295966
Molecular FormulaC12H15N
Molecular Weight173.26 g/mol
Exact Mass173.12
IUPAC Name5-tert-butyl-2-prop-2-ynylpyridine
SMILESC#CCc1ccc(C(C)(C)C)cn1
InChIInChI=1S/C12H15N/c1-5-6-11-8-7-10(9-13-11)12(2,3)4/h1,7-9H,6H2,2-4H3
InChIKeyAHFXQSCEVSEVBI-UHFFFAOYSA-N
XLogP2.55
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 52.55
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-prop-2-ynylpyridine?
The IUPAC name of 5-tert-butyl-2-prop-2-ynylpyridine (CID 135295966) is 5-tert-butyl-2-prop-2-ynylpyridine.
What is the SMILES notation for 5-tert-butyl-2-prop-2-ynylpyridine?
The canonical SMILES for 5-tert-butyl-2-prop-2-ynylpyridine is C#CCc1ccc(C(C)(C)C)cn1.
What is the InChIKey of 5-tert-butyl-2-prop-2-ynylpyridine?
The InChIKey is AHFXQSCEVSEVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N/c1-5-6-11-8-7-10(9-13-11)12(2,3)4/h1,7-9H,6H2,2-4H3.
What are the key properties of 5-tert-butyl-2-prop-2-ynylpyridine?
5-tert-butyl-2-prop-2-ynylpyridine has a molecular weight of 173.26 g/mol, XLogP of 2.55, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-prop-2-ynylpyridine is sourced from PubChem (CID 135295966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).