1H-pyrrol-1-ium

C4H6N+ — CID 3811882

IUPAC1H-pyrrol-1-ium
SMILESC1=C[NH2+]C=C1
InChIInChI=1S/C4H5N/c1-2-4-5-3-1/h1-5H/p+1
InChIKeyKAESVJOAVNADME-UHFFFAOYSA-O
MW68.10 g/mol
LogP-0.41
Rot. Bonds

About 1H-pyrrol-1-ium

1H-pyrrol-1-ium (PubChem CID 3811882) has the molecular formula C4H6N+ and a molecular weight of 68.10 g/mol. Its IUPAC name is 1H-pyrrol-1-ium.

Molecular Properties

Compound Name1H-pyrrol-1-ium
PubChem CID3811882
Molecular FormulaC4H6N+
Molecular Weight68.10 g/mol
Exact Mass68.05
IUPAC Name1H-pyrrol-1-ium
SMILESC1=C[NH2+]C=C1
InChIInChI=1S/C4H5N/c1-2-4-5-3-1/h1-5H/p+1
InChIKeyKAESVJOAVNADME-UHFFFAOYSA-O
XLogP-0.41
TPSA16.61 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50068.10
LogP ≤ 5-0.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Analyze 1H-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 1H-pyrrol-1-ium?
The IUPAC name of 1H-pyrrol-1-ium (CID 3811882) is 1H-pyrrol-1-ium.
What is the SMILES notation for 1H-pyrrol-1-ium?
The canonical SMILES for 1H-pyrrol-1-ium is C1=C[NH2+]C=C1.
What is the InChIKey of 1H-pyrrol-1-ium?
The InChIKey is KAESVJOAVNADME-UHFFFAOYSA-O. The full InChI is InChI=1S/C4H5N/c1-2-4-5-3-1/h1-5H/p+1.
What are the key properties of 1H-pyrrol-1-ium?
1H-pyrrol-1-ium has a molecular weight of 68.10 g/mol, XLogP of -0.41, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyrrol-1-ium is sourced from PubChem (CID 3811882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).