1-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]-3-chloropropan-1-one

C12H14BrClN2O3 — CID 108568304

IUPAC1-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]-3-chloropropan-1-one
SMILESO=C(CCCl)N1CCN(C(=O)c2ccc(Br)o2)CC1
InChIInChI=1S/C12H14BrClN2O3/c13-10-2-1-9(19-10)12(18)16-7-5-15(6-8-16)11(17)3-4-14/h1-2H,3-8H2
InChIKeyNECGRTWSKOCDMV-UHFFFAOYSA-N
MW349.61 g/mol
LogP1.96
Rot. Bonds3

About 1-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]-3-chloropropan-1-one

1-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]-3-chloropropan-1-one (PubChem CID 108568304) has the molecular formula C12H14BrClN2O3 and a molecular weight of 349.61 g/mol. Its IUPAC name is 1-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]-3-chloropropan-1-one.

Molecular Properties

Compound Name1-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]-3-chloropropan-1-one
PubChem CID108568304
Molecular FormulaC12H14BrClN2O3
Molecular Weight349.61 g/mol
Exact Mass347.99
IUPAC Name1-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]-3-chloropropan-1-one
SMILESO=C(CCCl)N1CCN(C(=O)c2ccc(Br)o2)CC1
InChIInChI=1S/C12H14BrClN2O3/c13-10-2-1-9(19-10)12(18)16-7-5-15(6-8-16)11(17)3-4-14/h1-2H,3-8H2
InChIKeyNECGRTWSKOCDMV-UHFFFAOYSA-N
XLogP1.96
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.61
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

azepan-1-yl-(5-bromofuran-2-yl)methanone
CID 750410
3-[4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]-3-oxopropanenitrile
CID 108543314
1-[4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 60702023
1-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 39492865
(5-bromofuran-2-yl)-[3-(chloromethyl)azetidin-1-yl]methanone
CID 130531342
(5-bromofuran-2-yl)-(1,4-oxazepan-4-yl)methanone
CID 62060856
1-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 39491697
[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 39493722
(5-bromofuran-2-yl)-[4-(bromomethyl)piperidin-1-yl]methanone
CID 80678565
2-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]ethanethioamide
CID 55200605
(5-bromofuran-2-yl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 63308791
(5-bromofuran-2-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 896003

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]-3-chloropropan-1-one?
The IUPAC name of 1-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]-3-chloropropan-1-one (CID 108568304) is 1-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]-3-chloropropan-1-one.
What is the SMILES notation for 1-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]-3-chloropropan-1-one?
The canonical SMILES for 1-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]-3-chloropropan-1-one is O=C(CCCl)N1CCN(C(=O)c2ccc(Br)o2)CC1.
What is the InChIKey of 1-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]-3-chloropropan-1-one?
The InChIKey is NECGRTWSKOCDMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClN2O3/c13-10-2-1-9(19-10)12(18)16-7-5-15(6-8-16)11(17)3-4-14/h1-2H,3-8H2.
What are the key properties of 1-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]-3-chloropropan-1-one?
1-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]-3-chloropropan-1-one has a molecular weight of 349.61 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]-3-chloropropan-1-one is sourced from PubChem (CID 108568304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).