5-ethynyl-3-propan-2-yl-2H-pyrrole

C9H11N — CID 157242523

IUPAC5-ethynyl-3-propan-2-yl-2H-pyrrole
SMILESC#CC1=NCC(C(C)C)=C1
InChIInChI=1S/C9H11N/c1-4-9-5-8(6-10-9)7(2)3/h1,5,7H,6H2,2-3H3
InChIKeyFXOWRSDAESBNDX-UHFFFAOYSA-N
MW133.19 g/mol
LogP1.66
Rot. Bonds1

About 5-ethynyl-3-propan-2-yl-2H-pyrrole

5-ethynyl-3-propan-2-yl-2H-pyrrole (PubChem CID 157242523) has the molecular formula C9H11N and a molecular weight of 133.19 g/mol. Its IUPAC name is 5-ethynyl-3-propan-2-yl-2H-pyrrole.

Molecular Properties

Compound Name5-ethynyl-3-propan-2-yl-2H-pyrrole
PubChem CID157242523
Molecular FormulaC9H11N
Molecular Weight133.19 g/mol
Exact Mass133.09
IUPAC Name5-ethynyl-3-propan-2-yl-2H-pyrrole
SMILESC#CC1=NCC(C(C)C)=C1
InChIInChI=1S/C9H11N/c1-4-9-5-8(6-10-9)7(2)3/h1,5,7H,6H2,2-3H3
InChIKeyFXOWRSDAESBNDX-UHFFFAOYSA-N
XLogP1.66
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.19
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5-ethynyl-3-propan-2-yl-2H-pyrrole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-3-propan-2-yl-2H-pyrrole?
The IUPAC name of 5-ethynyl-3-propan-2-yl-2H-pyrrole (CID 157242523) is 5-ethynyl-3-propan-2-yl-2H-pyrrole.
What is the SMILES notation for 5-ethynyl-3-propan-2-yl-2H-pyrrole?
The canonical SMILES for 5-ethynyl-3-propan-2-yl-2H-pyrrole is C#CC1=NCC(C(C)C)=C1.
What is the InChIKey of 5-ethynyl-3-propan-2-yl-2H-pyrrole?
The InChIKey is FXOWRSDAESBNDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N/c1-4-9-5-8(6-10-9)7(2)3/h1,5,7H,6H2,2-3H3.
What are the key properties of 5-ethynyl-3-propan-2-yl-2H-pyrrole?
5-ethynyl-3-propan-2-yl-2H-pyrrole has a molecular weight of 133.19 g/mol, XLogP of 1.66, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-3-propan-2-yl-2H-pyrrole is sourced from PubChem (CID 157242523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).