2-(3,4-dichlorophenoxy)-1-pyrrolidin-1-ylethanone

C12H13Cl2NO2 — CID 2995974

IUPAC2-(3,4-dichlorophenoxy)-1-pyrrolidin-1-ylethanone
SMILESO=C(COc1ccc(Cl)c(Cl)c1)N1CCCC1
InChIInChI=1S/C12H13Cl2NO2/c13-10-4-3-9(7-11(10)14)17-8-12(16)15-5-1-2-6-15/h3-4,7H,1-2,5-6,8H2
InChIKeyKLWKBPBWLVODLM-UHFFFAOYSA-N
MW274.15 g/mol
LogP2.99
Rot. Bonds3

About 2-(3,4-dichlorophenoxy)-1-pyrrolidin-1-ylethanone

2-(3,4-dichlorophenoxy)-1-pyrrolidin-1-ylethanone (PubChem CID 2995974) has the molecular formula C12H13Cl2NO2 and a molecular weight of 274.15 g/mol. Its IUPAC name is 2-(3,4-dichlorophenoxy)-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-(3,4-dichlorophenoxy)-1-pyrrolidin-1-ylethanone
PubChem CID2995974
Molecular FormulaC12H13Cl2NO2
Molecular Weight274.15 g/mol
Exact Mass273.03
IUPAC Name2-(3,4-dichlorophenoxy)-1-pyrrolidin-1-ylethanone
SMILESO=C(COc1ccc(Cl)c(Cl)c1)N1CCCC1
InChIInChI=1S/C12H13Cl2NO2/c13-10-4-3-9(7-11(10)14)17-8-12(16)15-5-1-2-6-15/h3-4,7H,1-2,5-6,8H2
InChIKeyKLWKBPBWLVODLM-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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Related Compounds

1-[2-(3,4-dichlorophenoxy)acetyl]piperidin-4-one
CID 39425848
5-[2-(azetidin-1-yl)-2-oxoethoxy]-2-chlorobenzoic acid
CID 106500805
(3R)-1-[2-(3,4-dichlorophenoxy)acetyl]piperidine-3-carboxylic acid
CID 81126899
2-(3,4-dichlorophenoxy)-1-[4-(2-methylpropyl)piperazin-1-yl]ethanone
CID 55598057
2-[4-[2-(3,4-dichlorophenoxy)acetyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide
CID 55597097
1-[1-[2-(3,4-dichlorophenoxy)acetyl]piperidin-4-yl]pyrrolidin-2-one
CID 154747804
2-[4-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenoxy]phenoxy]-1-pyrrolidin-1-ylethanone
CID 178065020
2-(3,4-dichlorophenoxy)-1-[4-(ethylaminomethyl)piperidin-1-yl]ethanone;hydrochloride
CID 119645223
1-pyrrolidin-1-yl-2-(2,4,5-trichlorophenoxy)ethanone
CID 977971
2-(3,4-dichlorophenoxy)-1-(4-propan-2-ylsulfonylpiperidin-1-yl)ethanone
CID 176667713
2-(3-chloro-4-fluorophenoxy)-1-(1,4-diazepan-1-yl)ethanone;hydrochloride
CID 119416174
2-(1,3-benzodioxol-5-yloxy)-1-pyrrolidin-1-ylethanone
CID 6458739

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenoxy)-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-(3,4-dichlorophenoxy)-1-pyrrolidin-1-ylethanone (CID 2995974) is 2-(3,4-dichlorophenoxy)-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-(3,4-dichlorophenoxy)-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-(3,4-dichlorophenoxy)-1-pyrrolidin-1-ylethanone is O=C(COc1ccc(Cl)c(Cl)c1)N1CCCC1.
What is the InChIKey of 2-(3,4-dichlorophenoxy)-1-pyrrolidin-1-ylethanone?
The InChIKey is KLWKBPBWLVODLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2NO2/c13-10-4-3-9(7-11(10)14)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-(3,4-dichlorophenoxy)-1-pyrrolidin-1-ylethanone?
2-(3,4-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-(3,4-dichlorophenoxy)-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 2995974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).