2-(3-bromophenyl)-1-piperazin-1-ylprop-2-en-1-one

C13H15BrN2O — CID 141209754

IUPAC2-(3-bromophenyl)-1-piperazin-1-ylprop-2-en-1-one
SMILESC=C(C(=O)N1CCNCC1)c1cccc(Br)c1
InChIInChI=1S/C13H15BrN2O/c1-10(11-3-2-4-12(14)9-11)13(17)16-7-5-15-6-8-16/h2-4,9,15H,1,5-8H2
InChIKeyIHAYDHXVUDWNRV-UHFFFAOYSA-N
MW295.18 g/mol
LogP1.89
Rot. Bonds2

About 2-(3-bromophenyl)-1-piperazin-1-ylprop-2-en-1-one

2-(3-bromophenyl)-1-piperazin-1-ylprop-2-en-1-one (PubChem CID 141209754) has the molecular formula C13H15BrN2O and a molecular weight of 295.18 g/mol. Its IUPAC name is 2-(3-bromophenyl)-1-piperazin-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name2-(3-bromophenyl)-1-piperazin-1-ylprop-2-en-1-one
PubChem CID141209754
Molecular FormulaC13H15BrN2O
Molecular Weight295.18 g/mol
Exact Mass294.04
IUPAC Name2-(3-bromophenyl)-1-piperazin-1-ylprop-2-en-1-one
SMILESC=C(C(=O)N1CCNCC1)c1cccc(Br)c1
InChIInChI=1S/C13H15BrN2O/c1-10(11-3-2-4-12(14)9-11)13(17)16-7-5-15-6-8-16/h2-4,9,15H,1,5-8H2
InChIKeyIHAYDHXVUDWNRV-UHFFFAOYSA-N
XLogP1.89
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.18
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromophenyl)-2-piperazin-1-ylpropan-1-one
CID 83559257
[3-(piperazine-1-carbonyl)phenyl]-piperazin-1-ylmethanone
CID 54070343
3-bromo-N-(piperazin-1-ylmethyl)benzamide
CID 82163232
1-(3-bromophenyl)-2-(1,4-diazepan-1-yl)ethanone
CID 62036990
1-(3-bromophenyl)-2-methyl-3-piperazin-1-ylpropan-1-one
CID 116924027
3-(3-bromophenyl)-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 119402089
3-bromo-N-[(3-methylphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide
CID 46333110
[1-(3-bromophenyl)cyclopropyl]-piperazin-1-ylmethanone;hydrochloride
CID 119401763
3-(3-bromophenyl)-2-hydroxy-1-piperazin-1-ylpropan-1-one
CID 82095210
3-bromo-N-[2-(4-methylpiperazin-1-yl)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 50779658
N-[2-(3-bromophenyl)ethyl]piperazine-1-carboxamide
CID 82095179
N-(2,5-dibromophenyl)-2-oxo-2-piperazin-1-ylacetamide
CID 61468238

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-1-piperazin-1-ylprop-2-en-1-one?
The IUPAC name of 2-(3-bromophenyl)-1-piperazin-1-ylprop-2-en-1-one (CID 141209754) is 2-(3-bromophenyl)-1-piperazin-1-ylprop-2-en-1-one.
What is the SMILES notation for 2-(3-bromophenyl)-1-piperazin-1-ylprop-2-en-1-one?
The canonical SMILES for 2-(3-bromophenyl)-1-piperazin-1-ylprop-2-en-1-one is C=C(C(=O)N1CCNCC1)c1cccc(Br)c1.
What is the InChIKey of 2-(3-bromophenyl)-1-piperazin-1-ylprop-2-en-1-one?
The InChIKey is IHAYDHXVUDWNRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O/c1-10(11-3-2-4-12(14)9-11)13(17)16-7-5-15-6-8-16/h2-4,9,15H,1,5-8H2.
What are the key properties of 2-(3-bromophenyl)-1-piperazin-1-ylprop-2-en-1-one?
2-(3-bromophenyl)-1-piperazin-1-ylprop-2-en-1-one has a molecular weight of 295.18 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-1-piperazin-1-ylprop-2-en-1-one is sourced from PubChem (CID 141209754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).