2-(chloromethyl)-5-(2-piperidin-1-ylethoxy)pyran-4-one

C13H18ClNO3 — CID 82064008

IUPAC2-(chloromethyl)-5-(2-piperidin-1-ylethoxy)pyran-4-one
SMILESO=c1cc(CCl)occ1OCCN1CCCCC1
InChIInChI=1S/C13H18ClNO3/c14-9-11-8-12(16)13(10-18-11)17-7-6-15-4-2-1-3-5-15/h8,10H,1-7,9H2
InChIKeyBAKKFRXJHLIRTB-UHFFFAOYSA-N
MW271.74 g/mol
LogP2.24
Rot. Bonds5

About 2-(chloromethyl)-5-(2-piperidin-1-ylethoxy)pyran-4-one

2-(chloromethyl)-5-(2-piperidin-1-ylethoxy)pyran-4-one (PubChem CID 82064008) has the molecular formula C13H18ClNO3 and a molecular weight of 271.74 g/mol. Its IUPAC name is 2-(chloromethyl)-5-(2-piperidin-1-ylethoxy)pyran-4-one.

Molecular Properties

Compound Name2-(chloromethyl)-5-(2-piperidin-1-ylethoxy)pyran-4-one
PubChem CID82064008
Molecular FormulaC13H18ClNO3
Molecular Weight271.74 g/mol
Exact Mass271.10
IUPAC Name2-(chloromethyl)-5-(2-piperidin-1-ylethoxy)pyran-4-one
SMILESO=c1cc(CCl)occ1OCCN1CCCCC1
InChIInChI=1S/C13H18ClNO3/c14-9-11-8-12(16)13(10-18-11)17-7-6-15-4-2-1-3-5-15/h8,10H,1-7,9H2
InChIKeyBAKKFRXJHLIRTB-UHFFFAOYSA-N
XLogP2.24
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.74
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-5-(2-piperidin-1-ylethoxy)pyran-4-one?
The IUPAC name of 2-(chloromethyl)-5-(2-piperidin-1-ylethoxy)pyran-4-one (CID 82064008) is 2-(chloromethyl)-5-(2-piperidin-1-ylethoxy)pyran-4-one.
What is the SMILES notation for 2-(chloromethyl)-5-(2-piperidin-1-ylethoxy)pyran-4-one?
The canonical SMILES for 2-(chloromethyl)-5-(2-piperidin-1-ylethoxy)pyran-4-one is O=c1cc(CCl)occ1OCCN1CCCCC1.
What is the InChIKey of 2-(chloromethyl)-5-(2-piperidin-1-ylethoxy)pyran-4-one?
The InChIKey is BAKKFRXJHLIRTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3/c14-9-11-8-12(16)13(10-18-11)17-7-6-15-4-2-1-3-5-15/h8,10H,1-7,9H2.
What are the key properties of 2-(chloromethyl)-5-(2-piperidin-1-ylethoxy)pyran-4-one?
2-(chloromethyl)-5-(2-piperidin-1-ylethoxy)pyran-4-one has a molecular weight of 271.74 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-(2-piperidin-1-ylethoxy)pyran-4-one is sourced from PubChem (CID 82064008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).