6-(chloromethyl)-2,5-dihydropyridine

C6H8ClN — CID 91180760

IUPAC6-(chloromethyl)-2,5-dihydropyridine
SMILESClCC1=NCC=CC1
InChIInChI=1S/C6H8ClN/c7-5-6-3-1-2-4-8-6/h1-2H,3-5H2
InChIKeyHRPQIFFRSWVLRE-UHFFFAOYSA-N
MW129.59 g/mol
LogP1.63
Rot. Bonds1

About 6-(chloromethyl)-2,5-dihydropyridine

6-(chloromethyl)-2,5-dihydropyridine (PubChem CID 91180760) has the molecular formula C6H8ClN and a molecular weight of 129.59 g/mol. Its IUPAC name is 6-(chloromethyl)-2,5-dihydropyridine.

Molecular Properties

Compound Name6-(chloromethyl)-2,5-dihydropyridine
PubChem CID91180760
Molecular FormulaC6H8ClN
Molecular Weight129.59 g/mol
Exact Mass129.03
IUPAC Name6-(chloromethyl)-2,5-dihydropyridine
SMILESClCC1=NCC=CC1
InChIInChI=1S/C6H8ClN/c7-5-6-3-1-2-4-8-6/h1-2H,3-5H2
InChIKeyHRPQIFFRSWVLRE-UHFFFAOYSA-N
XLogP1.63
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.59
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,6-Dichloro-2,5-dihydropyridine
CID 91378461
2-Chloro-6-methyl-2,3-dihydropyridine
CID 163682843
2,6-Bis(chloromethyl)-2,3-dihydropyridine
CID 164992682
(Z)-2-chloro-N-methylhex-4-en-3-imine
CID 145092423

Frequently Asked Questions

What is the IUPAC name of 6-(chloromethyl)-2,5-dihydropyridine?
The IUPAC name of 6-(chloromethyl)-2,5-dihydropyridine (CID 91180760) is 6-(chloromethyl)-2,5-dihydropyridine.
What is the SMILES notation for 6-(chloromethyl)-2,5-dihydropyridine?
The canonical SMILES for 6-(chloromethyl)-2,5-dihydropyridine is ClCC1=NCC=CC1.
What is the InChIKey of 6-(chloromethyl)-2,5-dihydropyridine?
The InChIKey is HRPQIFFRSWVLRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8ClN/c7-5-6-3-1-2-4-8-6/h1-2H,3-5H2.
What are the key properties of 6-(chloromethyl)-2,5-dihydropyridine?
6-(chloromethyl)-2,5-dihydropyridine has a molecular weight of 129.59 g/mol, XLogP of 1.63, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(chloromethyl)-2,5-dihydropyridine is sourced from PubChem (CID 91180760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).