1-benzyl-2,4-dichloropyridin-1-ium

C12H10Cl2N+ — CID 139731587

IUPAC1-benzyl-2,4-dichloropyridin-1-ium
SMILESClc1cc[n+](Cc2ccccc2)c(Cl)c1
InChIInChI=1S/C12H10Cl2N/c13-11-6-7-15(12(14)8-11)9-10-4-2-1-3-5-10/h1-8H,9H2/q+1
InChIKeyMWGIAAFNIMVRFE-UHFFFAOYSA-N
MW239.13 g/mol
LogP3.33
Rot. Bonds2

About 1-benzyl-2,4-dichloropyridin-1-ium

1-benzyl-2,4-dichloropyridin-1-ium (PubChem CID 139731587) has the molecular formula C12H10Cl2N+ and a molecular weight of 239.13 g/mol. Its IUPAC name is 1-benzyl-2,4-dichloropyridin-1-ium.

Molecular Properties

Compound Name1-benzyl-2,4-dichloropyridin-1-ium
PubChem CID139731587
Molecular FormulaC12H10Cl2N+
Molecular Weight239.13 g/mol
Exact Mass238.02
IUPAC Name1-benzyl-2,4-dichloropyridin-1-ium
SMILESClc1cc[n+](Cc2ccccc2)c(Cl)c1
InChIInChI=1S/C12H10Cl2N/c13-11-6-7-15(12(14)8-11)9-10-4-2-1-3-5-10/h1-8H,9H2/q+1
InChIKeyMWGIAAFNIMVRFE-UHFFFAOYSA-N
XLogP3.33
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.13
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-chloro-1-[(4-chlorophenyl)methyl]pyridin-1-ium
CID 139806026
2-benzyl-1-(3-chlorophenoxy)isoquinolin-2-ium
CID 139740001
1-benzylpyridin-1-ium-2,4-diamine;hydrochloride
CID 162218182
(3-chlorophenyl) 2-benzylisoquinolin-2-ium-1-carboxylate
CID 139739871
1-benzyl-2-fluoropyridin-1-ium-4-amine;hydrochloride
CID 158844166
2-chloro-1-[(4-methoxyphenyl)methyl]pyridin-1-ium
CID 15766527
3-benzyl-2-phenyl-1H-imidazol-3-ium
CID 139534668
1-benzyl-2-methylpyridin-1-ium;hydroiodide
CID 126958075
1-benzylquinolin-1-ium-4-amine
CID 100926181
3-benzyl-2-phenyl-1H-imidazol-3-ium;hydrochloride
CID 172758395
4-benzyl-1-[(2,4-dichlorophenyl)methyl]pyridin-1-ium
CID 8860257
bis(1-benzylpyridin-1-ium);tetrachlorocopper(2-)
CID 171716508

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2,4-dichloropyridin-1-ium?
The IUPAC name of 1-benzyl-2,4-dichloropyridin-1-ium (CID 139731587) is 1-benzyl-2,4-dichloropyridin-1-ium.
What is the SMILES notation for 1-benzyl-2,4-dichloropyridin-1-ium?
The canonical SMILES for 1-benzyl-2,4-dichloropyridin-1-ium is Clc1cc[n+](Cc2ccccc2)c(Cl)c1.
What is the InChIKey of 1-benzyl-2,4-dichloropyridin-1-ium?
The InChIKey is MWGIAAFNIMVRFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2N/c13-11-6-7-15(12(14)8-11)9-10-4-2-1-3-5-10/h1-8H,9H2/q+1.
What are the key properties of 1-benzyl-2,4-dichloropyridin-1-ium?
1-benzyl-2,4-dichloropyridin-1-ium has a molecular weight of 239.13 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2,4-dichloropyridin-1-ium is sourced from PubChem (CID 139731587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).