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

C12H16ClNO3 — CID 82064005

IUPAC2-(chloromethyl)-5-(2-pyrrolidin-1-ylethoxy)pyran-4-one
SMILESO=c1cc(CCl)occ1OCCN1CCCC1
InChIInChI=1S/C12H16ClNO3/c13-8-10-7-11(15)12(9-17-10)16-6-5-14-3-1-2-4-14/h7,9H,1-6,8H2
InChIKeyPNCXDRYMTJHHIZ-UHFFFAOYSA-N
MW257.72 g/mol
LogP1.85
Rot. Bonds5

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

2-(chloromethyl)-5-(2-pyrrolidin-1-ylethoxy)pyran-4-one (PubChem CID 82064005) has the molecular formula C12H16ClNO3 and a molecular weight of 257.72 g/mol. Its IUPAC name is 2-(chloromethyl)-5-(2-pyrrolidin-1-ylethoxy)pyran-4-one.

Molecular Properties

Compound Name2-(chloromethyl)-5-(2-pyrrolidin-1-ylethoxy)pyran-4-one
PubChem CID82064005
Molecular FormulaC12H16ClNO3
Molecular Weight257.72 g/mol
Exact Mass257.08
IUPAC Name2-(chloromethyl)-5-(2-pyrrolidin-1-ylethoxy)pyran-4-one
SMILESO=c1cc(CCl)occ1OCCN1CCCC1
InChIInChI=1S/C12H16ClNO3/c13-8-10-7-11(15)12(9-17-10)16-6-5-14-3-1-2-4-14/h7,9H,1-6,8H2
InChIKeyPNCXDRYMTJHHIZ-UHFFFAOYSA-N
XLogP1.85
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 51.85
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-pyrrolidin-1-ylethoxy)pyran-4-one?
The IUPAC name of 2-(chloromethyl)-5-(2-pyrrolidin-1-ylethoxy)pyran-4-one (CID 82064005) is 2-(chloromethyl)-5-(2-pyrrolidin-1-ylethoxy)pyran-4-one.
What is the SMILES notation for 2-(chloromethyl)-5-(2-pyrrolidin-1-ylethoxy)pyran-4-one?
The canonical SMILES for 2-(chloromethyl)-5-(2-pyrrolidin-1-ylethoxy)pyran-4-one is O=c1cc(CCl)occ1OCCN1CCCC1.
What is the InChIKey of 2-(chloromethyl)-5-(2-pyrrolidin-1-ylethoxy)pyran-4-one?
The InChIKey is PNCXDRYMTJHHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3/c13-8-10-7-11(15)12(9-17-10)16-6-5-14-3-1-2-4-14/h7,9H,1-6,8H2.
What are the key properties of 2-(chloromethyl)-5-(2-pyrrolidin-1-ylethoxy)pyran-4-one?
2-(chloromethyl)-5-(2-pyrrolidin-1-ylethoxy)pyran-4-one has a molecular weight of 257.72 g/mol, XLogP of 1.85, 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-pyrrolidin-1-ylethoxy)pyran-4-one is sourced from PubChem (CID 82064005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).