2-ethynyl-3-methyl-4-propan-2-ylpyridine

C11H13N — CID 171723353

IUPAC2-ethynyl-3-methyl-4-propan-2-ylpyridine
SMILESC#Cc1nccc(C(C)C)c1C
InChIInChI=1S/C11H13N/c1-5-11-9(4)10(8(2)3)6-7-12-11/h1,6-8H,2-4H3
InChIKeyBRGQXEXPSYGOLV-UHFFFAOYSA-N
MW159.23 g/mol
LogP2.49
Rot. Bonds1

About 2-ethynyl-3-methyl-4-propan-2-ylpyridine

2-ethynyl-3-methyl-4-propan-2-ylpyridine (PubChem CID 171723353) has the molecular formula C11H13N and a molecular weight of 159.23 g/mol. Its IUPAC name is 2-ethynyl-3-methyl-4-propan-2-ylpyridine.

Molecular Properties

Compound Name2-ethynyl-3-methyl-4-propan-2-ylpyridine
PubChem CID171723353
Molecular FormulaC11H13N
Molecular Weight159.23 g/mol
Exact Mass159.10
IUPAC Name2-ethynyl-3-methyl-4-propan-2-ylpyridine
SMILESC#Cc1nccc(C(C)C)c1C
InChIInChI=1S/C11H13N/c1-5-11-9(4)10(8(2)3)6-7-12-11/h1,6-8H,2-4H3
InChIKeyBRGQXEXPSYGOLV-UHFFFAOYSA-N
XLogP2.49
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 52.49
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 2-ethynyl-3-methyl-4-propan-2-ylpyridine?
The IUPAC name of 2-ethynyl-3-methyl-4-propan-2-ylpyridine (CID 171723353) is 2-ethynyl-3-methyl-4-propan-2-ylpyridine.
What is the SMILES notation for 2-ethynyl-3-methyl-4-propan-2-ylpyridine?
The canonical SMILES for 2-ethynyl-3-methyl-4-propan-2-ylpyridine is C#Cc1nccc(C(C)C)c1C.
What is the InChIKey of 2-ethynyl-3-methyl-4-propan-2-ylpyridine?
The InChIKey is BRGQXEXPSYGOLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N/c1-5-11-9(4)10(8(2)3)6-7-12-11/h1,6-8H,2-4H3.
What are the key properties of 2-ethynyl-3-methyl-4-propan-2-ylpyridine?
2-ethynyl-3-methyl-4-propan-2-ylpyridine has a molecular weight of 159.23 g/mol, XLogP of 2.49, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynyl-3-methyl-4-propan-2-ylpyridine is sourced from PubChem (CID 171723353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).