1-but-3-yn-2-ylpyrrole

C8H9N — CID 114418716

IUPAC1-but-3-yn-2-ylpyrrole
SMILESC#CC(C)n1cccc1
InChIInChI=1S/C8H9N/c1-3-8(2)9-6-4-5-7-9/h1,4-8H,2H3
InChIKeyXBUHSNOAXSZTJH-UHFFFAOYSA-N
MW119.17 g/mol
LogP1.68
Rot. Bonds1

About 1-but-3-yn-2-ylpyrrole

1-but-3-yn-2-ylpyrrole (PubChem CID 114418716) has the molecular formula C8H9N and a molecular weight of 119.17 g/mol. Its IUPAC name is 1-but-3-yn-2-ylpyrrole.

Molecular Properties

Compound Name1-but-3-yn-2-ylpyrrole
PubChem CID114418716
Molecular FormulaC8H9N
Molecular Weight119.17 g/mol
Exact Mass119.07
IUPAC Name1-but-3-yn-2-ylpyrrole
SMILESC#CC(C)n1cccc1
InChIInChI=1S/C8H9N/c1-3-8(2)9-6-4-5-7-9/h1,4-8H,2H3
InChIKeyXBUHSNOAXSZTJH-UHFFFAOYSA-N
XLogP1.68
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.17
LogP ≤ 51.68
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 1-but-3-yn-2-ylpyrrole?
The IUPAC name of 1-but-3-yn-2-ylpyrrole (CID 114418716) is 1-but-3-yn-2-ylpyrrole.
What is the SMILES notation for 1-but-3-yn-2-ylpyrrole?
The canonical SMILES for 1-but-3-yn-2-ylpyrrole is C#CC(C)n1cccc1.
What is the InChIKey of 1-but-3-yn-2-ylpyrrole?
The InChIKey is XBUHSNOAXSZTJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N/c1-3-8(2)9-6-4-5-7-9/h1,4-8H,2H3.
What are the key properties of 1-but-3-yn-2-ylpyrrole?
1-but-3-yn-2-ylpyrrole has a molecular weight of 119.17 g/mol, XLogP of 1.68, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-yn-2-ylpyrrole is sourced from PubChem (CID 114418716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).