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

C12H14ClNO4 — CID 82063979

IUPAC2-(chloromethyl)-5-(2-oxo-2-pyrrolidin-1-ylethoxy)pyran-4-one
SMILESO=C(COc1coc(CCl)cc1=O)N1CCCC1
InChIInChI=1S/C12H14ClNO4/c13-6-9-5-10(15)11(7-17-9)18-8-12(16)14-3-1-2-4-14/h5,7H,1-4,6,8H2
InChIKeyWNGODRZRAICQIV-UHFFFAOYSA-N
MW271.70 g/mol
LogP1.38
Rot. Bonds4

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

2-(chloromethyl)-5-(2-oxo-2-pyrrolidin-1-ylethoxy)pyran-4-one (PubChem CID 82063979) has the molecular formula C12H14ClNO4 and a molecular weight of 271.70 g/mol. Its IUPAC name is 2-(chloromethyl)-5-(2-oxo-2-pyrrolidin-1-ylethoxy)pyran-4-one.

Molecular Properties

Compound Name2-(chloromethyl)-5-(2-oxo-2-pyrrolidin-1-ylethoxy)pyran-4-one
PubChem CID82063979
Molecular FormulaC12H14ClNO4
Molecular Weight271.70 g/mol
Exact Mass271.06
IUPAC Name2-(chloromethyl)-5-(2-oxo-2-pyrrolidin-1-ylethoxy)pyran-4-one
SMILESO=C(COc1coc(CCl)cc1=O)N1CCCC1
InChIInChI=1S/C12H14ClNO4/c13-6-9-5-10(15)11(7-17-9)18-8-12(16)14-3-1-2-4-14/h5,7H,1-4,6,8H2
InChIKeyWNGODRZRAICQIV-UHFFFAOYSA-N
XLogP1.38
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.70
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(azepan-1-yl)-2-oxoethoxy]-2-[(4-benzylpiperazin-1-yl)methyl]pyran-4-one
CID 18575649
2-[(4-benzylpiperazin-1-yl)methyl]-5-(2-oxo-2-piperidin-1-ylethoxy)pyran-4-one
CID 7292891
5-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethoxy]-2-(piperidin-1-ylmethyl)pyran-4-one
CID 71703323
2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-5-(2-oxo-2-piperidin-1-ylethoxy)pyran-4-one
CID 16802982
1-pyrrolidin-1-yl-2-(2,4,5-trichlorophenoxy)ethanone
CID 977971
2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-(2-oxo-2-pyrrolidin-1-ylethoxy)pyran-4-one
CID 7178224
5-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one
CID 135151972
2-(chloromethyl)-5-ethoxypyran-4-one
CID 82063995
2-(morpholin-4-ylmethyl)-5-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethoxy]pyran-4-one
CID 71708802
5-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one
CID 135152128
2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]pyran-4-one
CID 7292899
5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-2-(morpholin-4-ylmethyl)pyran-4-one
CID 75491521

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-5-(2-oxo-2-pyrrolidin-1-ylethoxy)pyran-4-one?
The IUPAC name of 2-(chloromethyl)-5-(2-oxo-2-pyrrolidin-1-ylethoxy)pyran-4-one (CID 82063979) is 2-(chloromethyl)-5-(2-oxo-2-pyrrolidin-1-ylethoxy)pyran-4-one.
What is the SMILES notation for 2-(chloromethyl)-5-(2-oxo-2-pyrrolidin-1-ylethoxy)pyran-4-one?
The canonical SMILES for 2-(chloromethyl)-5-(2-oxo-2-pyrrolidin-1-ylethoxy)pyran-4-one is O=C(COc1coc(CCl)cc1=O)N1CCCC1.
What is the InChIKey of 2-(chloromethyl)-5-(2-oxo-2-pyrrolidin-1-ylethoxy)pyran-4-one?
The InChIKey is WNGODRZRAICQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO4/c13-6-9-5-10(15)11(7-17-9)18-8-12(16)14-3-1-2-4-14/h5,7H,1-4,6,8H2.
What are the key properties of 2-(chloromethyl)-5-(2-oxo-2-pyrrolidin-1-ylethoxy)pyran-4-one?
2-(chloromethyl)-5-(2-oxo-2-pyrrolidin-1-ylethoxy)pyran-4-one has a molecular weight of 271.70 g/mol, XLogP of 1.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-(2-oxo-2-pyrrolidin-1-ylethoxy)pyran-4-one is sourced from PubChem (CID 82063979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).