5-chloro-3H-pyrrol-3-ylium

C4H3ClN+ — CID 57165840

IUPAC5-chloro-3H-pyrrol-3-ylium
SMILESClC1=C[CH+]C=N1
InChIInChI=1S/C4H3ClN/c5-4-2-1-3-6-4/h1-3H/q+1
InChIKeyYRQBMOKUAXLSFA-UHFFFAOYSA-N
MW100.53 g/mol
LogP1.36
Rot. Bonds

About 5-chloro-3H-pyrrol-3-ylium

5-chloro-3H-pyrrol-3-ylium (PubChem CID 57165840) has the molecular formula C4H3ClN+ and a molecular weight of 100.53 g/mol. Its IUPAC name is 5-chloro-3H-pyrrol-3-ylium.

Molecular Properties

Compound Name5-chloro-3H-pyrrol-3-ylium
PubChem CID57165840
Molecular FormulaC4H3ClN+
Molecular Weight100.53 g/mol
Exact Mass99.99
IUPAC Name5-chloro-3H-pyrrol-3-ylium
SMILESClC1=C[CH+]C=N1
InChIInChI=1S/C4H3ClN/c5-4-2-1-3-6-4/h1-3H/q+1
InChIKeyYRQBMOKUAXLSFA-UHFFFAOYSA-N
XLogP1.36
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500100.53
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

6-Chloro-3,4-dihydropyridine
CID 53812131
Chlorozinc(1+);2,4-dihydropyrrol-2-ide
CID 148446056
5-chloro-3H-pyrrole
CID 158843664
3,3-Dichloropyrrole
CID 174843275
(Z)-N-[(E)-1-chlorobut-1-enyl]propan-1-imine
CID 144306428

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3H-pyrrol-3-ylium?
The IUPAC name of 5-chloro-3H-pyrrol-3-ylium (CID 57165840) is 5-chloro-3H-pyrrol-3-ylium.
What is the SMILES notation for 5-chloro-3H-pyrrol-3-ylium?
The canonical SMILES for 5-chloro-3H-pyrrol-3-ylium is ClC1=C[CH+]C=N1.
What is the InChIKey of 5-chloro-3H-pyrrol-3-ylium?
The InChIKey is YRQBMOKUAXLSFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3ClN/c5-4-2-1-3-6-4/h1-3H/q+1.
What are the key properties of 5-chloro-3H-pyrrol-3-ylium?
5-chloro-3H-pyrrol-3-ylium has a molecular weight of 100.53 g/mol, XLogP of 1.36, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3H-pyrrol-3-ylium is sourced from PubChem (CID 57165840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).