4-chloro-1-phenylpyridin-1-ium chloride

C11H9Cl2N — CID 67835768

IUPAC4-chloro-1-phenylpyridin-1-ium chloride
SMILESClc1cc[n+](-c2ccccc2)cc1.[Cl-]
InChIInChI=1S/C11H9ClN.ClH/c12-10-6-8-13(9-7-10)11-4-2-1-3-5-11;/h1-9H;1H/q+1;/p-1
InChIKeyDLKCCVFSNIQQCA-UHFFFAOYSA-M
MW226.11 g/mol
LogP-0.38
Rot. Bonds1

About 4-chloro-1-phenylpyridin-1-ium chloride

4-chloro-1-phenylpyridin-1-ium chloride (PubChem CID 67835768) has the molecular formula C11H9Cl2N and a molecular weight of 226.11 g/mol. Its IUPAC name is 4-chloro-1-phenylpyridin-1-ium chloride.

Molecular Properties

Compound Name4-chloro-1-phenylpyridin-1-ium chloride
PubChem CID67835768
Molecular FormulaC11H9Cl2N
Molecular Weight226.11 g/mol
Exact Mass225.01
IUPAC Name4-chloro-1-phenylpyridin-1-ium chloride
SMILESClc1cc[n+](-c2ccccc2)cc1.[Cl-]
InChIInChI=1S/C11H9ClN.ClH/c12-10-6-8-13(9-7-10)11-4-2-1-3-5-11;/h1-9H;1H/q+1;/p-1
InChIKeyDLKCCVFSNIQQCA-UHFFFAOYSA-M
XLogP-0.38
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.11
LogP ≤ 5-0.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-phenylpyridin-1-ium chloride?
The IUPAC name of 4-chloro-1-phenylpyridin-1-ium chloride (CID 67835768) is 4-chloro-1-phenylpyridin-1-ium chloride.
What is the SMILES notation for 4-chloro-1-phenylpyridin-1-ium chloride?
The canonical SMILES for 4-chloro-1-phenylpyridin-1-ium chloride is Clc1cc[n+](-c2ccccc2)cc1.[Cl-].
What is the InChIKey of 4-chloro-1-phenylpyridin-1-ium chloride?
The InChIKey is DLKCCVFSNIQQCA-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H9ClN.ClH/c12-10-6-8-13(9-7-10)11-4-2-1-3-5-11;/h1-9H;1H/q+1;/p-1.
What are the key properties of 4-chloro-1-phenylpyridin-1-ium chloride?
4-chloro-1-phenylpyridin-1-ium chloride has a molecular weight of 226.11 g/mol, XLogP of -0.38, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-phenylpyridin-1-ium chloride is sourced from PubChem (CID 67835768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).