3-ethenyl-3H-pyrrol-1-ium

C6H8N+ — CID 155760395

IUPAC3-ethenyl-3H-pyrrol-1-ium
SMILESC=CC1C=C[NH+]=C1
InChIInChI=1S/C6H7N/c1-2-6-3-4-7-5-6/h2-6H,1H2/p+1
InChIKeyOUDQWHSZALYEGO-UHFFFAOYSA-O
MW94.14 g/mol
LogP-0.53
Rot. Bonds1

About 3-ethenyl-3H-pyrrol-1-ium

3-ethenyl-3H-pyrrol-1-ium (PubChem CID 155760395) has the molecular formula C6H8N+ and a molecular weight of 94.14 g/mol. Its IUPAC name is 3-ethenyl-3H-pyrrol-1-ium.

Molecular Properties

Compound Name3-ethenyl-3H-pyrrol-1-ium
PubChem CID155760395
Molecular FormulaC6H8N+
Molecular Weight94.14 g/mol
Exact Mass94.07
IUPAC Name3-ethenyl-3H-pyrrol-1-ium
SMILESC=CC1C=C[NH+]=C1
InChIInChI=1S/C6H7N/c1-2-6-3-4-7-5-6/h2-6H,1H2/p+1
InChIKeyOUDQWHSZALYEGO-UHFFFAOYSA-O
XLogP-0.53
TPSA13.97 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50094.14
LogP ≤ 5-0.53
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 3-ethenyl-3H-pyrrol-1-ium?
The IUPAC name of 3-ethenyl-3H-pyrrol-1-ium (CID 155760395) is 3-ethenyl-3H-pyrrol-1-ium.
What is the SMILES notation for 3-ethenyl-3H-pyrrol-1-ium?
The canonical SMILES for 3-ethenyl-3H-pyrrol-1-ium is C=CC1C=C[NH+]=C1.
What is the InChIKey of 3-ethenyl-3H-pyrrol-1-ium?
The InChIKey is OUDQWHSZALYEGO-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H7N/c1-2-6-3-4-7-5-6/h2-6H,1H2/p+1.
What are the key properties of 3-ethenyl-3H-pyrrol-1-ium?
3-ethenyl-3H-pyrrol-1-ium has a molecular weight of 94.14 g/mol, XLogP of -0.53, 1 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-3H-pyrrol-1-ium is sourced from PubChem (CID 155760395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).