1-methyl-2H-pyrrol-1-ium

C5H8N+ — CID 18335492

IUPAC1-methyl-2H-pyrrol-1-ium
SMILESC[N+]1=CC=CC1
InChIInChI=1S/C5H8N/c1-6-4-2-3-5-6/h2-4H,5H2,1H3/q+1
InChIKeyRPSAURZHFPPCMG-UHFFFAOYSA-N
MW82.13 g/mol
LogP0.27
Rot. Bonds

About 1-methyl-2H-pyrrol-1-ium

1-methyl-2H-pyrrol-1-ium (PubChem CID 18335492) has the molecular formula C5H8N+ and a molecular weight of 82.13 g/mol. Its IUPAC name is 1-methyl-2H-pyrrol-1-ium.

Molecular Properties

Compound Name1-methyl-2H-pyrrol-1-ium
PubChem CID18335492
Molecular FormulaC5H8N+
Molecular Weight82.13 g/mol
Exact Mass82.07
IUPAC Name1-methyl-2H-pyrrol-1-ium
SMILESC[N+]1=CC=CC1
InChIInChI=1S/C5H8N/c1-6-4-2-3-5-6/h2-4H,5H2,1H3/q+1
InChIKeyRPSAURZHFPPCMG-UHFFFAOYSA-N
XLogP0.27
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50082.13
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-methyl-2H-pyrrol-1-ium 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 1-methyl-2H-pyrrol-1-ium?
The IUPAC name of 1-methyl-2H-pyrrol-1-ium (CID 18335492) is 1-methyl-2H-pyrrol-1-ium.
What is the SMILES notation for 1-methyl-2H-pyrrol-1-ium?
The canonical SMILES for 1-methyl-2H-pyrrol-1-ium is C[N+]1=CC=CC1.
What is the InChIKey of 1-methyl-2H-pyrrol-1-ium?
The InChIKey is RPSAURZHFPPCMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N/c1-6-4-2-3-5-6/h2-4H,5H2,1H3/q+1.
What are the key properties of 1-methyl-2H-pyrrol-1-ium?
1-methyl-2H-pyrrol-1-ium has a molecular weight of 82.13 g/mol, XLogP of 0.27, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2H-pyrrol-1-ium is sourced from PubChem (CID 18335492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).