2,2,2-tribromo-1-[4-(1-hydroxyprop-2-enyl)piperazin-1-yl]ethanone

C9H13Br3N2O2 — CID 21040703

IUPAC2,2,2-tribromo-1-[4-(1-hydroxyprop-2-enyl)piperazin-1-yl]ethanone
SMILESC=CC(O)N1CCN(C(=O)C(Br)(Br)Br)CC1
InChIInChI=1S/C9H13Br3N2O2/c1-2-7(15)13-3-5-14(6-4-13)8(16)9(10,11)12/h2,7,15H,1,3-6H2
InChIKeyGRQWPQDLDRAMOS-UHFFFAOYSA-N
MW420.93 g/mol
LogP1.47
Rot. Bonds2

About 2,2,2-tribromo-1-[4-(1-hydroxyprop-2-enyl)piperazin-1-yl]ethanone

2,2,2-tribromo-1-[4-(1-hydroxyprop-2-enyl)piperazin-1-yl]ethanone (PubChem CID 21040703) has the molecular formula C9H13Br3N2O2 and a molecular weight of 420.93 g/mol. Its IUPAC name is 2,2,2-tribromo-1-[4-(1-hydroxyprop-2-enyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2,2,2-tribromo-1-[4-(1-hydroxyprop-2-enyl)piperazin-1-yl]ethanone
PubChem CID21040703
Molecular FormulaC9H13Br3N2O2
Molecular Weight420.93 g/mol
Exact Mass417.85
IUPAC Name2,2,2-tribromo-1-[4-(1-hydroxyprop-2-enyl)piperazin-1-yl]ethanone
SMILESC=CC(O)N1CCN(C(=O)C(Br)(Br)Br)CC1
InChIInChI=1S/C9H13Br3N2O2/c1-2-7(15)13-3-5-14(6-4-13)8(16)9(10,11)12/h2,7,15H,1,3-6H2
InChIKeyGRQWPQDLDRAMOS-UHFFFAOYSA-N
XLogP1.47
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.93
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-tribromo-1-[4-(1-hydroxyprop-2-enyl)piperazin-1-yl]ethanone?
The IUPAC name of 2,2,2-tribromo-1-[4-(1-hydroxyprop-2-enyl)piperazin-1-yl]ethanone (CID 21040703) is 2,2,2-tribromo-1-[4-(1-hydroxyprop-2-enyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2,2,2-tribromo-1-[4-(1-hydroxyprop-2-enyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2,2,2-tribromo-1-[4-(1-hydroxyprop-2-enyl)piperazin-1-yl]ethanone is C=CC(O)N1CCN(C(=O)C(Br)(Br)Br)CC1.
What is the InChIKey of 2,2,2-tribromo-1-[4-(1-hydroxyprop-2-enyl)piperazin-1-yl]ethanone?
The InChIKey is GRQWPQDLDRAMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13Br3N2O2/c1-2-7(15)13-3-5-14(6-4-13)8(16)9(10,11)12/h2,7,15H,1,3-6H2.
What are the key properties of 2,2,2-tribromo-1-[4-(1-hydroxyprop-2-enyl)piperazin-1-yl]ethanone?
2,2,2-tribromo-1-[4-(1-hydroxyprop-2-enyl)piperazin-1-yl]ethanone has a molecular weight of 420.93 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-tribromo-1-[4-(1-hydroxyprop-2-enyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 21040703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).