4-[(Z)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]piperazin-2-one

C13H12BrFN2O2 — CID 2450521

IUPAC4-[(Z)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]piperazin-2-one
SMILESO=C1CN(C(=O)/C=C\c2cc(Br)ccc2F)CCN1
InChIInChI=1S/C13H12BrFN2O2/c14-10-2-3-11(15)9(7-10)1-4-13(19)17-6-5-16-12(18)8-17/h1-4,7H,5-6,8H2,(H,16,18)/b4-1-
InChIKeyRKPNLXIGXKJKGK-RJRFIUFISA-N
MW327.15 g/mol
LogP1.56
Rot. Bonds2

About 4-[(Z)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]piperazin-2-one

4-[(Z)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]piperazin-2-one (PubChem CID 2450521) has the molecular formula C13H12BrFN2O2 and a molecular weight of 327.15 g/mol. Its IUPAC name is 4-[(Z)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]piperazin-2-one.

Molecular Properties

Compound Name4-[(Z)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]piperazin-2-one
PubChem CID2450521
Molecular FormulaC13H12BrFN2O2
Molecular Weight327.15 g/mol
Exact Mass326.01
IUPAC Name4-[(Z)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]piperazin-2-one
SMILESO=C1CN(C(=O)/C=C\c2cc(Br)ccc2F)CCN1
InChIInChI=1S/C13H12BrFN2O2/c14-10-2-3-11(15)9(7-10)1-4-13(19)17-6-5-16-12(18)8-17/h1-4,7H,5-6,8H2,(H,16,18)/b4-1-
InChIKeyRKPNLXIGXKJKGK-RJRFIUFISA-N
XLogP1.56
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.15
LogP ≤ 51.56
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

(2E)-3-(3-Bromophenyl)-N-ethyl-2-propenamide
CID 688145
4-[(2E)-3-phenylprop-2-enoyl]piperazin-2-one
CID 753621
4-[3-(5-Bromo-2-fluorophenyl)prop-2-enoyl]piperazin-2-one
CID 2450523
4-(3-(4-Bromophenyl)acryloyl)piperazin-2-one
CID 2542241
1-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]piperidine-4-carboxamide
CID 2547210
(S,E)-3-(2-bromobenzylidene)-6-methylpiperazine-2,5-dione
CID 6581795
(3E,6E)-3,6-bis[(3-bromophenyl)methylidene]-1-prop-2-enylpiperazine-2,5-dione
CID 90681676
3-bromo-N-propyl-cinnamamide
CID 53677389
4-[(2-Bromo-4-fluorophenyl)methyl]piperazin-2-one
CID 17435521
4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperazin-2-one
CID 25639258
4-(3-Bromo-5-fluorobenzoyl)piperazin-2-one
CID 45893150
2-[2-(5-Bromo-2-fluorophenyl)ethylamino]acetamide
CID 20823780

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]piperazin-2-one?
The IUPAC name of 4-[(Z)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]piperazin-2-one (CID 2450521) is 4-[(Z)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]piperazin-2-one.
What is the SMILES notation for 4-[(Z)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]piperazin-2-one?
The canonical SMILES for 4-[(Z)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]piperazin-2-one is O=C1CN(C(=O)/C=C\c2cc(Br)ccc2F)CCN1.
What is the InChIKey of 4-[(Z)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]piperazin-2-one?
The InChIKey is RKPNLXIGXKJKGK-RJRFIUFISA-N. The full InChI is InChI=1S/C13H12BrFN2O2/c14-10-2-3-11(15)9(7-10)1-4-13(19)17-6-5-16-12(18)8-17/h1-4,7H,5-6,8H2,(H,16,18)/b4-1-.
What are the key properties of 4-[(Z)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]piperazin-2-one?
4-[(Z)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]piperazin-2-one has a molecular weight of 327.15 g/mol, XLogP of 1.56, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]piperazin-2-one is sourced from PubChem (CID 2450521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).