1-benzyl-4,4-dichloropyridine

C12H11Cl2N — CID 174541492

IUPAC1-benzyl-4,4-dichloropyridine
SMILESClC1(Cl)C=CN(Cc2ccccc2)C=C1
InChIInChI=1S/C12H11Cl2N/c13-12(14)6-8-15(9-7-12)10-11-4-2-1-3-5-11/h1-9H,10H2
InChIKeyKNEBQWABDYVPKS-UHFFFAOYSA-N
MW240.13 g/mol
LogP3.70
Rot. Bonds2

About 1-benzyl-4,4-dichloropyridine

1-benzyl-4,4-dichloropyridine (PubChem CID 174541492) has the molecular formula C12H11Cl2N and a molecular weight of 240.13 g/mol. Its IUPAC name is 1-benzyl-4,4-dichloropyridine.

Molecular Properties

Compound Name1-benzyl-4,4-dichloropyridine
PubChem CID174541492
Molecular FormulaC12H11Cl2N
Molecular Weight240.13 g/mol
Exact Mass239.03
IUPAC Name1-benzyl-4,4-dichloropyridine
SMILESClC1(Cl)C=CN(Cc2ccccc2)C=C1
InChIInChI=1S/C12H11Cl2N/c13-12(14)6-8-15(9-7-12)10-11-4-2-1-3-5-11/h1-9H,10H2
InChIKeyKNEBQWABDYVPKS-UHFFFAOYSA-N
XLogP3.70
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.13
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4,4-dichloropyridine?
The IUPAC name of 1-benzyl-4,4-dichloropyridine (CID 174541492) is 1-benzyl-4,4-dichloropyridine.
What is the SMILES notation for 1-benzyl-4,4-dichloropyridine?
The canonical SMILES for 1-benzyl-4,4-dichloropyridine is ClC1(Cl)C=CN(Cc2ccccc2)C=C1.
What is the InChIKey of 1-benzyl-4,4-dichloropyridine?
The InChIKey is KNEBQWABDYVPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2N/c13-12(14)6-8-15(9-7-12)10-11-4-2-1-3-5-11/h1-9H,10H2.
What are the key properties of 1-benzyl-4,4-dichloropyridine?
1-benzyl-4,4-dichloropyridine has a molecular weight of 240.13 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4,4-dichloropyridine is sourced from PubChem (CID 174541492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).