2-(2,4-dichlorophenoxy)-1-pyrrolidin-1-ylethanone

C12H13Cl2NO2 — CID 544487

IUPAC2-(2,4-dichlorophenoxy)-1-pyrrolidin-1-ylethanone
SMILESO=C(COc1ccc(Cl)cc1Cl)N1CCCC1
InChIInChI=1S/C12H13Cl2NO2/c13-9-3-4-11(10(14)7-9)17-8-12(16)15-5-1-2-6-15/h3-4,7H,1-2,5-6,8H2
InChIKeyZLDVPCNAWJWLJX-UHFFFAOYSA-N
MW274.15 g/mol
LogP2.99
Rot. Bonds3

About 2-(2,4-dichlorophenoxy)-1-pyrrolidin-1-ylethanone

2-(2,4-dichlorophenoxy)-1-pyrrolidin-1-ylethanone (PubChem CID 544487) has the molecular formula C12H13Cl2NO2 and a molecular weight of 274.15 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-(2,4-dichlorophenoxy)-1-pyrrolidin-1-ylethanone
PubChem CID544487
Molecular FormulaC12H13Cl2NO2
Molecular Weight274.15 g/mol
Exact Mass273.03
IUPAC Name2-(2,4-dichlorophenoxy)-1-pyrrolidin-1-ylethanone
SMILESO=C(COc1ccc(Cl)cc1Cl)N1CCCC1
InChIInChI=1S/C12H13Cl2NO2/c13-9-3-4-11(10(14)7-9)17-8-12(16)15-5-1-2-6-15/h3-4,7H,1-2,5-6,8H2
InChIKeyZLDVPCNAWJWLJX-UHFFFAOYSA-N
XLogP2.99
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.15
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenoxy)-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-(2,4-dichlorophenoxy)-1-pyrrolidin-1-ylethanone (CID 544487) is 2-(2,4-dichlorophenoxy)-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-(2,4-dichlorophenoxy)-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-(2,4-dichlorophenoxy)-1-pyrrolidin-1-ylethanone is O=C(COc1ccc(Cl)cc1Cl)N1CCCC1.
What is the InChIKey of 2-(2,4-dichlorophenoxy)-1-pyrrolidin-1-ylethanone?
The InChIKey is ZLDVPCNAWJWLJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2NO2/c13-9-3-4-11(10(14)7-9)17-8-12(16)15-5-1-2-6-15/h3-4,7H,1-2,5-6,8H2.
What are the key properties of 2-(2,4-dichlorophenoxy)-1-pyrrolidin-1-ylethanone?
2-(2,4-dichlorophenoxy)-1-pyrrolidin-1-ylethanone has a molecular weight of 274.15 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenoxy)-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 544487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).