2-(chloromethyl)-5-(2-morpholin-4-ylethoxy)pyran-4-one

C12H16ClNO4 — CID 82064010

IUPAC2-(chloromethyl)-5-(2-morpholin-4-ylethoxy)pyran-4-one
SMILESO=c1cc(CCl)occ1OCCN1CCOCC1
InChIInChI=1S/C12H16ClNO4/c13-8-10-7-11(15)12(9-18-10)17-6-3-14-1-4-16-5-2-14/h7,9H,1-6,8H2
InChIKeySGLUHHOEIJAJSB-UHFFFAOYSA-N
MW273.72 g/mol
LogP1.09
Rot. Bonds5

About 2-(chloromethyl)-5-(2-morpholin-4-ylethoxy)pyran-4-one

2-(chloromethyl)-5-(2-morpholin-4-ylethoxy)pyran-4-one (PubChem CID 82064010) has the molecular formula C12H16ClNO4 and a molecular weight of 273.72 g/mol. Its IUPAC name is 2-(chloromethyl)-5-(2-morpholin-4-ylethoxy)pyran-4-one.

Molecular Properties

Compound Name2-(chloromethyl)-5-(2-morpholin-4-ylethoxy)pyran-4-one
PubChem CID82064010
Molecular FormulaC12H16ClNO4
Molecular Weight273.72 g/mol
Exact Mass273.08
IUPAC Name2-(chloromethyl)-5-(2-morpholin-4-ylethoxy)pyran-4-one
SMILESO=c1cc(CCl)occ1OCCN1CCOCC1
InChIInChI=1S/C12H16ClNO4/c13-8-10-7-11(15)12(9-18-10)17-6-3-14-1-4-16-5-2-14/h7,9H,1-6,8H2
InChIKeySGLUHHOEIJAJSB-UHFFFAOYSA-N
XLogP1.09
TPSA51.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.72
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-morpholin-4-ylethoxy)pyran-4-one?
The IUPAC name of 2-(chloromethyl)-5-(2-morpholin-4-ylethoxy)pyran-4-one (CID 82064010) is 2-(chloromethyl)-5-(2-morpholin-4-ylethoxy)pyran-4-one.
What is the SMILES notation for 2-(chloromethyl)-5-(2-morpholin-4-ylethoxy)pyran-4-one?
The canonical SMILES for 2-(chloromethyl)-5-(2-morpholin-4-ylethoxy)pyran-4-one is O=c1cc(CCl)occ1OCCN1CCOCC1.
What is the InChIKey of 2-(chloromethyl)-5-(2-morpholin-4-ylethoxy)pyran-4-one?
The InChIKey is SGLUHHOEIJAJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO4/c13-8-10-7-11(15)12(9-18-10)17-6-3-14-1-4-16-5-2-14/h7,9H,1-6,8H2.
What are the key properties of 2-(chloromethyl)-5-(2-morpholin-4-ylethoxy)pyran-4-one?
2-(chloromethyl)-5-(2-morpholin-4-ylethoxy)pyran-4-one has a molecular weight of 273.72 g/mol, XLogP of 1.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-(2-morpholin-4-ylethoxy)pyran-4-one is sourced from PubChem (CID 82064010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).