1-chloro-3-(chloromethyl)-2H-pyridine

C6H7Cl2N — CID 142758152

IUPAC1-chloro-3-(chloromethyl)-2H-pyridine
SMILESClCC1=CC=CN(Cl)C1
InChIInChI=1S/C6H7Cl2N/c7-4-6-2-1-3-9(8)5-6/h1-3H,4-5H2
InChIKeyOXUXVDBTSQIXBD-UHFFFAOYSA-N
MW164.03 g/mol
LogP2.13
Rot. Bonds1

About 1-chloro-3-(chloromethyl)-2H-pyridine

1-chloro-3-(chloromethyl)-2H-pyridine (PubChem CID 142758152) has the molecular formula C6H7Cl2N and a molecular weight of 164.03 g/mol. Its IUPAC name is 1-chloro-3-(chloromethyl)-2H-pyridine.

Molecular Properties

Compound Name1-chloro-3-(chloromethyl)-2H-pyridine
PubChem CID142758152
Molecular FormulaC6H7Cl2N
Molecular Weight164.03 g/mol
Exact Mass163.00
IUPAC Name1-chloro-3-(chloromethyl)-2H-pyridine
SMILESClCC1=CC=CN(Cl)C1
InChIInChI=1S/C6H7Cl2N/c7-4-6-2-1-3-9(8)5-6/h1-3H,4-5H2
InChIKeyOXUXVDBTSQIXBD-UHFFFAOYSA-N
XLogP2.13
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.03
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(chloromethyl)-2H-pyridine?
The IUPAC name of 1-chloro-3-(chloromethyl)-2H-pyridine (CID 142758152) is 1-chloro-3-(chloromethyl)-2H-pyridine.
What is the SMILES notation for 1-chloro-3-(chloromethyl)-2H-pyridine?
The canonical SMILES for 1-chloro-3-(chloromethyl)-2H-pyridine is ClCC1=CC=CN(Cl)C1.
What is the InChIKey of 1-chloro-3-(chloromethyl)-2H-pyridine?
The InChIKey is OXUXVDBTSQIXBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7Cl2N/c7-4-6-2-1-3-9(8)5-6/h1-3H,4-5H2.
What are the key properties of 1-chloro-3-(chloromethyl)-2H-pyridine?
1-chloro-3-(chloromethyl)-2H-pyridine has a molecular weight of 164.03 g/mol, XLogP of 2.13, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(chloromethyl)-2H-pyridine is sourced from PubChem (CID 142758152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).