4-chloro-3H-pyridin-1-ium

C5H5ClN+ — CID 57247625

IUPAC4-chloro-3H-pyridin-1-ium
SMILESClC1=CC=[N+]=CC1
InChIInChI=1S/C5H5ClN/c6-5-1-3-7-4-2-5/h1,3-4H,2H2/q+1
InChIKeyFOESUBBVLJBICA-UHFFFAOYSA-N
MW114.55 g/mol
LogP0.72
Rot. Bonds

About 4-chloro-3H-pyridin-1-ium

4-chloro-3H-pyridin-1-ium (PubChem CID 57247625) has the molecular formula C5H5ClN+ and a molecular weight of 114.55 g/mol. Its IUPAC name is 4-chloro-3H-pyridin-1-ium.

Molecular Properties

Compound Name4-chloro-3H-pyridin-1-ium
PubChem CID57247625
Molecular FormulaC5H5ClN+
Molecular Weight114.55 g/mol
Exact Mass114.01
IUPAC Name4-chloro-3H-pyridin-1-ium
SMILESClC1=CC=[N+]=CC1
InChIInChI=1S/C5H5ClN/c6-5-1-3-7-4-2-5/h1,3-4H,2H2/q+1
InChIKeyFOESUBBVLJBICA-UHFFFAOYSA-N
XLogP0.72
TPSA14.10 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.55
LogP ≤ 50.72
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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Related Compounds

2-Chloro-4-fluoro-2,3-dihydropyridine
CID 163517981
5-Chloro-2,3-dihydropyridine
CID 18323463
3-Chloro-2,3-dihydropyridine
CID 20183270
3-chloro-3-iodo-2H-pyridine
CID 21644097
3-Chloro-2,5-dihydropyridine
CID 53707752
2-Chloro-2,3-dihydropyridine
CID 54042964
3H-pyridin-1-ium
CID 54194008
6-Chloro-2,3-dihydropyridine
CID 57230767
5-chloro-3H-pyridin-1-ium
CID 57287020
(2S)-2-chloro-2,5-dihydropyridine
CID 57305938
4-Chloro-2,5-dihydropyridine
CID 57314466
4-Chloro-2,3-dihydropyridine
CID 59427293

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3H-pyridin-1-ium?
The IUPAC name of 4-chloro-3H-pyridin-1-ium (CID 57247625) is 4-chloro-3H-pyridin-1-ium.
What is the SMILES notation for 4-chloro-3H-pyridin-1-ium?
The canonical SMILES for 4-chloro-3H-pyridin-1-ium is ClC1=CC=[N+]=CC1.
What is the InChIKey of 4-chloro-3H-pyridin-1-ium?
The InChIKey is FOESUBBVLJBICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5ClN/c6-5-1-3-7-4-2-5/h1,3-4H,2H2/q+1.
What are the key properties of 4-chloro-3H-pyridin-1-ium?
4-chloro-3H-pyridin-1-ium has a molecular weight of 114.55 g/mol, XLogP of 0.72, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3H-pyridin-1-ium is sourced from PubChem (CID 57247625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).