1-[4-(2,2,2-tribromoacetyl)piperazin-1-yl]prop-2-en-1-one

C9H11Br3N2O2 — CID 58764863

IUPAC1-[4-(2,2,2-tribromoacetyl)piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(C(=O)C(Br)(Br)Br)CC1
InChIInChI=1S/C9H11Br3N2O2/c1-2-7(15)13-3-5-14(6-4-13)8(16)9(10,11)12/h2H,1,3-6H2
InChIKeyJCRGWNLCFOBDLX-UHFFFAOYSA-N
MW418.91 g/mol
LogP1.68
Rot. Bonds1

About 1-[4-(2,2,2-tribromoacetyl)piperazin-1-yl]prop-2-en-1-one

1-[4-(2,2,2-tribromoacetyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 58764863) has the molecular formula C9H11Br3N2O2 and a molecular weight of 418.91 g/mol. Its IUPAC name is 1-[4-(2,2,2-tribromoacetyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-(2,2,2-tribromoacetyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID58764863
Molecular FormulaC9H11Br3N2O2
Molecular Weight418.91 g/mol
Exact Mass415.84
IUPAC Name1-[4-(2,2,2-tribromoacetyl)piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(C(=O)C(Br)(Br)Br)CC1
InChIInChI=1S/C9H11Br3N2O2/c1-2-7(15)13-3-5-14(6-4-13)8(16)9(10,11)12/h2H,1,3-6H2
InChIKeyJCRGWNLCFOBDLX-UHFFFAOYSA-N
XLogP1.68
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.91
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,2,2-tribromoacetyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-(2,2,2-tribromoacetyl)piperazin-1-yl]prop-2-en-1-one (CID 58764863) is 1-[4-(2,2,2-tribromoacetyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-(2,2,2-tribromoacetyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-(2,2,2-tribromoacetyl)piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(C(=O)C(Br)(Br)Br)CC1.
What is the InChIKey of 1-[4-(2,2,2-tribromoacetyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is JCRGWNLCFOBDLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11Br3N2O2/c1-2-7(15)13-3-5-14(6-4-13)8(16)9(10,11)12/h2H,1,3-6H2.
What are the key properties of 1-[4-(2,2,2-tribromoacetyl)piperazin-1-yl]prop-2-en-1-one?
1-[4-(2,2,2-tribromoacetyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 418.91 g/mol, XLogP of 1.68, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,2,2-tribromoacetyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 58764863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).