3-methyl-3H-pyrrol-1-ium

C5H6N+ — CID 163593857

IUPAC3-methyl-3H-pyrrol-1-ium
SMILESCC1C=C=[N+]=C1
InChIInChI=1S/C5H6N/c1-5-2-3-6-4-5/h2,4-5H,1H3/q+1
InChIKeyFSSXUAXONLEARF-UHFFFAOYSA-N
MW80.11 g/mol
LogP0.00
Rot. Bonds

About 3-methyl-3H-pyrrol-1-ium

3-methyl-3H-pyrrol-1-ium (PubChem CID 163593857) has the molecular formula C5H6N+ and a molecular weight of 80.11 g/mol. Its IUPAC name is 3-methyl-3H-pyrrol-1-ium.

Molecular Properties

Compound Name3-methyl-3H-pyrrol-1-ium
PubChem CID163593857
Molecular FormulaC5H6N+
Molecular Weight80.11 g/mol
Exact Mass80.05
IUPAC Name3-methyl-3H-pyrrol-1-ium
SMILESCC1C=C=[N+]=C1
InChIInChI=1S/C5H6N/c1-5-2-3-6-4-5/h2,4-5H,1H3/q+1
InChIKeyFSSXUAXONLEARF-UHFFFAOYSA-N
XLogP0.00
TPSA14.10 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50080.11
LogP ≤ 50.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3H-pyrrol-1-ium?
The IUPAC name of 3-methyl-3H-pyrrol-1-ium (CID 163593857) is 3-methyl-3H-pyrrol-1-ium.
What is the SMILES notation for 3-methyl-3H-pyrrol-1-ium?
The canonical SMILES for 3-methyl-3H-pyrrol-1-ium is CC1C=C=[N+]=C1.
What is the InChIKey of 3-methyl-3H-pyrrol-1-ium?
The InChIKey is FSSXUAXONLEARF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N/c1-5-2-3-6-4-5/h2,4-5H,1H3/q+1.
What are the key properties of 3-methyl-3H-pyrrol-1-ium?
3-methyl-3H-pyrrol-1-ium has a molecular weight of 80.11 g/mol, XLogP of 0.00, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3H-pyrrol-1-ium is sourced from PubChem (CID 163593857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).