2-(chloromethyl)-1,4-dihydropyridine

C6H8ClN — CID 23438918

IUPAC2-(chloromethyl)-1,4-dihydropyridine
SMILESClCC1=CCC=CN1
InChIInChI=1S/C6H8ClN/c7-5-6-3-1-2-4-8-6/h2-4,8H,1,5H2
InChIKeyFBCUDMSDVKVZRD-UHFFFAOYSA-N
MW129.59 g/mol
LogP1.62
Rot. Bonds1

About 2-(chloromethyl)-1,4-dihydropyridine

2-(chloromethyl)-1,4-dihydropyridine (PubChem CID 23438918) has the molecular formula C6H8ClN and a molecular weight of 129.59 g/mol. Its IUPAC name is 2-(chloromethyl)-1,4-dihydropyridine.

Molecular Properties

Compound Name2-(chloromethyl)-1,4-dihydropyridine
PubChem CID23438918
Molecular FormulaC6H8ClN
Molecular Weight129.59 g/mol
Exact Mass129.03
IUPAC Name2-(chloromethyl)-1,4-dihydropyridine
SMILESClCC1=CCC=CN1
InChIInChI=1S/C6H8ClN/c7-5-6-3-1-2-4-8-6/h2-4,8H,1,5H2
InChIKeyFBCUDMSDVKVZRD-UHFFFAOYSA-N
XLogP1.62
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.59
LogP ≤ 51.62
H-Bond Donors ≤ 51
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 2-(chloromethyl)-1,4-dihydropyridine?
The IUPAC name of 2-(chloromethyl)-1,4-dihydropyridine (CID 23438918) is 2-(chloromethyl)-1,4-dihydropyridine.
What is the SMILES notation for 2-(chloromethyl)-1,4-dihydropyridine?
The canonical SMILES for 2-(chloromethyl)-1,4-dihydropyridine is ClCC1=CCC=CN1.
What is the InChIKey of 2-(chloromethyl)-1,4-dihydropyridine?
The InChIKey is FBCUDMSDVKVZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8ClN/c7-5-6-3-1-2-4-8-6/h2-4,8H,1,5H2.
What are the key properties of 2-(chloromethyl)-1,4-dihydropyridine?
2-(chloromethyl)-1,4-dihydropyridine has a molecular weight of 129.59 g/mol, XLogP of 1.62, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1,4-dihydropyridine is sourced from PubChem (CID 23438918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).