5-ethynyl-1,2,3,6-tetrahydropyridine

C7H9N — CID 130534917

IUPAC5-ethynyl-1,2,3,6-tetrahydropyridine
SMILESC#CC1=CCCNC1
InChIInChI=1S/C7H9N/c1-2-7-4-3-5-8-6-7/h1,4,8H,3,5-6H2
InChIKeyONUWIUNTEYJQNU-UHFFFAOYSA-N
MW107.16 g/mol
LogP0.54
Rot. Bonds

About 5-ethynyl-1,2,3,6-tetrahydropyridine

5-ethynyl-1,2,3,6-tetrahydropyridine (PubChem CID 130534917) has the molecular formula C7H9N and a molecular weight of 107.16 g/mol. Its IUPAC name is 5-ethynyl-1,2,3,6-tetrahydropyridine.

Molecular Properties

Compound Name5-ethynyl-1,2,3,6-tetrahydropyridine
PubChem CID130534917
Molecular FormulaC7H9N
Molecular Weight107.16 g/mol
Exact Mass107.07
IUPAC Name5-ethynyl-1,2,3,6-tetrahydropyridine
SMILESC#CC1=CCCNC1
InChIInChI=1S/C7H9N/c1-2-7-4-3-5-8-6-7/h1,4,8H,3,5-6H2
InChIKeyONUWIUNTEYJQNU-UHFFFAOYSA-N
XLogP0.54
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500107.16
LogP ≤ 50.54
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 5-ethynyl-1,2,3,6-tetrahydropyridine?
The IUPAC name of 5-ethynyl-1,2,3,6-tetrahydropyridine (CID 130534917) is 5-ethynyl-1,2,3,6-tetrahydropyridine.
What is the SMILES notation for 5-ethynyl-1,2,3,6-tetrahydropyridine?
The canonical SMILES for 5-ethynyl-1,2,3,6-tetrahydropyridine is C#CC1=CCCNC1.
What is the InChIKey of 5-ethynyl-1,2,3,6-tetrahydropyridine?
The InChIKey is ONUWIUNTEYJQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N/c1-2-7-4-3-5-8-6-7/h1,4,8H,3,5-6H2.
What are the key properties of 5-ethynyl-1,2,3,6-tetrahydropyridine?
5-ethynyl-1,2,3,6-tetrahydropyridine has a molecular weight of 107.16 g/mol, XLogP of 0.54, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-1,2,3,6-tetrahydropyridine is sourced from PubChem (CID 130534917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).