4-[2-(4-bromo-2-chlorophenoxy)acetyl]piperazin-2-one

C12H12BrClN2O3 — CID 47006993

IUPAC4-[2-(4-bromo-2-chlorophenoxy)acetyl]piperazin-2-one
SMILESO=C1CN(C(=O)COc2ccc(Br)cc2Cl)CCN1
InChIInChI=1S/C12H12BrClN2O3/c13-8-1-2-10(9(14)5-8)19-7-12(18)16-4-3-15-11(17)6-16/h1-2,5H,3-4,6-7H2,(H,15,17)
InChIKeyCRSWXKMXETYGKA-UHFFFAOYSA-N
MW347.60 g/mol
LogP1.44
Rot. Bonds3

About 4-[2-(4-bromo-2-chlorophenoxy)acetyl]piperazin-2-one

4-[2-(4-bromo-2-chlorophenoxy)acetyl]piperazin-2-one (PubChem CID 47006993) has the molecular formula C12H12BrClN2O3 and a molecular weight of 347.60 g/mol. Its IUPAC name is 4-[2-(4-bromo-2-chlorophenoxy)acetyl]piperazin-2-one.

Molecular Properties

Compound Name4-[2-(4-bromo-2-chlorophenoxy)acetyl]piperazin-2-one
PubChem CID47006993
Molecular FormulaC12H12BrClN2O3
Molecular Weight347.60 g/mol
Exact Mass345.97
IUPAC Name4-[2-(4-bromo-2-chlorophenoxy)acetyl]piperazin-2-one
SMILESO=C1CN(C(=O)COc2ccc(Br)cc2Cl)CCN1
InChIInChI=1S/C12H12BrClN2O3/c13-8-1-2-10(9(14)5-8)19-7-12(18)16-4-3-15-11(17)6-16/h1-2,5H,3-4,6-7H2,(H,15,17)
InChIKeyCRSWXKMXETYGKA-UHFFFAOYSA-N
XLogP1.44
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.60
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(4-bromo-2-chlorophenoxy)acetyl]pyrrolidine-3-carboxylic acid
CID 63030929
3-methoxy-4-[2-oxo-2-(3-oxopiperazin-1-yl)ethoxy]benzonitrile
CID 51074220
2-(2,4-dibromophenoxy)-1-[4-[2-(2,4-dibromophenoxy)acetyl]piperazin-1-yl]ethanone
CID 5163017
4-[2-(4-fluorophenoxy)acetyl]piperazin-2-one
CID 31095507
4-[2-(2,5-dimethylphenoxy)acetyl]-1,4-diazepan-2-one
CID 62896074
2-(4-bromo-2-chlorophenoxy)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 1233602
2-(4-bromo-2-chlorophenoxy)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 2226885
dodecyl 2-[1-[2-(4-bromo-2-chlorophenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 17086371
1-[3-(2-aminopyrimidin-4-yl)piperidin-1-yl]-2-(4-bromo-2-chlorophenoxy)ethanone
CID 154755220
(2S)-1-[2-(4-bromo-2-chlorophenoxy)acetyl]piperidine-2-carboxylic acid
CID 66264562
2-(2-bromo-4-chlorophenoxy)-1-[4-[2-(2-bromo-4-chlorophenoxy)acetyl]piperazin-1-yl]ethanone
CID 5229734
2-(4-bromo-2-propan-2-ylphenoxy)-1-(1,4-diazepan-1-yl)ethanone
CID 115402269

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-bromo-2-chlorophenoxy)acetyl]piperazin-2-one?
The IUPAC name of 4-[2-(4-bromo-2-chlorophenoxy)acetyl]piperazin-2-one (CID 47006993) is 4-[2-(4-bromo-2-chlorophenoxy)acetyl]piperazin-2-one.
What is the SMILES notation for 4-[2-(4-bromo-2-chlorophenoxy)acetyl]piperazin-2-one?
The canonical SMILES for 4-[2-(4-bromo-2-chlorophenoxy)acetyl]piperazin-2-one is O=C1CN(C(=O)COc2ccc(Br)cc2Cl)CCN1.
What is the InChIKey of 4-[2-(4-bromo-2-chlorophenoxy)acetyl]piperazin-2-one?
The InChIKey is CRSWXKMXETYGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClN2O3/c13-8-1-2-10(9(14)5-8)19-7-12(18)16-4-3-15-11(17)6-16/h1-2,5H,3-4,6-7H2,(H,15,17).
What are the key properties of 4-[2-(4-bromo-2-chlorophenoxy)acetyl]piperazin-2-one?
4-[2-(4-bromo-2-chlorophenoxy)acetyl]piperazin-2-one has a molecular weight of 347.60 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-bromo-2-chlorophenoxy)acetyl]piperazin-2-one is sourced from PubChem (CID 47006993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).