2-but-3-en-2-yl-1H-pyrrole

C8H11N — CID 14086678

IUPAC2-but-3-en-2-yl-1H-pyrrole
SMILESC=CC(C)c1ccc[nH]1
InChIInChI=1S/C8H11N/c1-3-7(2)8-5-4-6-9-8/h3-7,9H,1H2,2H3
InChIKeyISTLOKLBQBAVRV-UHFFFAOYSA-N
MW121.18 g/mol
LogP2.30
Rot. Bonds2

About 2-but-3-en-2-yl-1H-pyrrole

2-but-3-en-2-yl-1H-pyrrole (PubChem CID 14086678) has the molecular formula C8H11N and a molecular weight of 121.18 g/mol. Its IUPAC name is 2-but-3-en-2-yl-1H-pyrrole.

Molecular Properties

Compound Name2-but-3-en-2-yl-1H-pyrrole
PubChem CID14086678
Molecular FormulaC8H11N
Molecular Weight121.18 g/mol
Exact Mass121.09
IUPAC Name2-but-3-en-2-yl-1H-pyrrole
SMILESC=CC(C)c1ccc[nH]1
InChIInChI=1S/C8H11N/c1-3-7(2)8-5-4-6-9-8/h3-7,9H,1H2,2H3
InChIKeyISTLOKLBQBAVRV-UHFFFAOYSA-N
XLogP2.30
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.18
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-but-3-en-2-yl-1H-pyrrole?
The IUPAC name of 2-but-3-en-2-yl-1H-pyrrole (CID 14086678) is 2-but-3-en-2-yl-1H-pyrrole.
What is the SMILES notation for 2-but-3-en-2-yl-1H-pyrrole?
The canonical SMILES for 2-but-3-en-2-yl-1H-pyrrole is C=CC(C)c1ccc[nH]1.
What is the InChIKey of 2-but-3-en-2-yl-1H-pyrrole?
The InChIKey is ISTLOKLBQBAVRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N/c1-3-7(2)8-5-4-6-9-8/h3-7,9H,1H2,2H3.
What are the key properties of 2-but-3-en-2-yl-1H-pyrrole?
2-but-3-en-2-yl-1H-pyrrole has a molecular weight of 121.18 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-en-2-yl-1H-pyrrole is sourced from PubChem (CID 14086678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).