1-(4-acetylpiperazin-1-yl)-2-bromoethanone;propane

C11H21BrN2O2 — CID 144694321

IUPAC1-(4-acetylpiperazin-1-yl)-2-bromoethanone;propane
SMILESCC(=O)N1CCN(C(=O)CBr)CC1.CCC
InChIInChI=1S/C8H13BrN2O2.C3H8/c1-7(12)10-2-4-11(5-3-10)8(13)6-9;1-3-2/h2-6H2,1H3;3H2,1-2H3
InChIKeyXWTSLMBZLBWXDU-UHFFFAOYSA-N
MW293.20 g/mol
LogP1.49
Rot. Bonds1

About 1-(4-acetylpiperazin-1-yl)-2-bromoethanone;propane

1-(4-acetylpiperazin-1-yl)-2-bromoethanone;propane (PubChem CID 144694321) has the molecular formula C11H21BrN2O2 and a molecular weight of 293.20 g/mol. Its IUPAC name is 1-(4-acetylpiperazin-1-yl)-2-bromoethanone;propane.

Molecular Properties

Compound Name1-(4-acetylpiperazin-1-yl)-2-bromoethanone;propane
PubChem CID144694321
Molecular FormulaC11H21BrN2O2
Molecular Weight293.20 g/mol
Exact Mass292.08
IUPAC Name1-(4-acetylpiperazin-1-yl)-2-bromoethanone;propane
SMILESCC(=O)N1CCN(C(=O)CBr)CC1.CCC
InChIInChI=1S/C8H13BrN2O2.C3H8/c1-7(12)10-2-4-11(5-3-10)8(13)6-9;1-3-2/h2-6H2,1H3;3H2,1-2H3
InChIKeyXWTSLMBZLBWXDU-UHFFFAOYSA-N
XLogP1.49
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.20
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylpiperazin-1-yl)-2-bromoethanone;propane?
The IUPAC name of 1-(4-acetylpiperazin-1-yl)-2-bromoethanone;propane (CID 144694321) is 1-(4-acetylpiperazin-1-yl)-2-bromoethanone;propane.
What is the SMILES notation for 1-(4-acetylpiperazin-1-yl)-2-bromoethanone;propane?
The canonical SMILES for 1-(4-acetylpiperazin-1-yl)-2-bromoethanone;propane is CC(=O)N1CCN(C(=O)CBr)CC1.CCC.
What is the InChIKey of 1-(4-acetylpiperazin-1-yl)-2-bromoethanone;propane?
The InChIKey is XWTSLMBZLBWXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrN2O2.C3H8/c1-7(12)10-2-4-11(5-3-10)8(13)6-9;1-3-2/h2-6H2,1H3;3H2,1-2H3.
What are the key properties of 1-(4-acetylpiperazin-1-yl)-2-bromoethanone;propane?
1-(4-acetylpiperazin-1-yl)-2-bromoethanone;propane has a molecular weight of 293.20 g/mol, XLogP of 1.49, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylpiperazin-1-yl)-2-bromoethanone;propane is sourced from PubChem (CID 144694321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).