4-chloro-1-prop-2-enylpyridin-1-ium

C8H9ClN+ — CID 19788470

IUPAC4-chloro-1-prop-2-enylpyridin-1-ium
SMILESC=CC[n+]1ccc(Cl)cc1
InChIInChI=1S/C8H9ClN/c1-2-5-10-6-3-8(9)4-7-10/h2-4,6-7H,1,5H2/q+1
InChIKeyGDHLJAWPBUQDBE-UHFFFAOYSA-N
MW154.62 g/mol
LogP1.81
Rot. Bonds2

About 4-chloro-1-prop-2-enylpyridin-1-ium

4-chloro-1-prop-2-enylpyridin-1-ium (PubChem CID 19788470) has the molecular formula C8H9ClN+ and a molecular weight of 154.62 g/mol. Its IUPAC name is 4-chloro-1-prop-2-enylpyridin-1-ium.

Molecular Properties

Compound Name4-chloro-1-prop-2-enylpyridin-1-ium
PubChem CID19788470
Molecular FormulaC8H9ClN+
Molecular Weight154.62 g/mol
Exact Mass154.04
IUPAC Name4-chloro-1-prop-2-enylpyridin-1-ium
SMILESC=CC[n+]1ccc(Cl)cc1
InChIInChI=1S/C8H9ClN/c1-2-5-10-6-3-8(9)4-7-10/h2-4,6-7H,1,5H2/q+1
InChIKeyGDHLJAWPBUQDBE-UHFFFAOYSA-N
XLogP1.81
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.62
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-prop-2-enylpyridin-1-ium?
The IUPAC name of 4-chloro-1-prop-2-enylpyridin-1-ium (CID 19788470) is 4-chloro-1-prop-2-enylpyridin-1-ium.
What is the SMILES notation for 4-chloro-1-prop-2-enylpyridin-1-ium?
The canonical SMILES for 4-chloro-1-prop-2-enylpyridin-1-ium is C=CC[n+]1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-1-prop-2-enylpyridin-1-ium?
The InChIKey is GDHLJAWPBUQDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN/c1-2-5-10-6-3-8(9)4-7-10/h2-4,6-7H,1,5H2/q+1.
What are the key properties of 4-chloro-1-prop-2-enylpyridin-1-ium?
4-chloro-1-prop-2-enylpyridin-1-ium has a molecular weight of 154.62 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-prop-2-enylpyridin-1-ium is sourced from PubChem (CID 19788470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).