4-[(E)-3-(4-bromophenyl)prop-2-enoyl]piperazin-2-one

C13H13BrN2O2 — CID 2542241

IUPAC4-[(E)-3-(4-bromophenyl)prop-2-enoyl]piperazin-2-one
SMILESO=C1CN(C(=O)/C=C/c2ccc(Br)cc2)CCN1
InChIInChI=1S/C13H13BrN2O2/c14-11-4-1-10(2-5-11)3-6-13(18)16-8-7-15-12(17)9-16/h1-6H,7-9H2,(H,15,17)/b6-3+
InChIKeyYKWKFDNRTUEVEA-ZZXKWVIFSA-N
MW309.16 g/mol
LogP1.42
Rot. Bonds2

About 4-[(E)-3-(4-bromophenyl)prop-2-enoyl]piperazin-2-one

4-[(E)-3-(4-bromophenyl)prop-2-enoyl]piperazin-2-one (PubChem CID 2542241) has the molecular formula C13H13BrN2O2 and a molecular weight of 309.16 g/mol. Its IUPAC name is 4-[(E)-3-(4-bromophenyl)prop-2-enoyl]piperazin-2-one.

Molecular Properties

Compound Name4-[(E)-3-(4-bromophenyl)prop-2-enoyl]piperazin-2-one
PubChem CID2542241
Molecular FormulaC13H13BrN2O2
Molecular Weight309.16 g/mol
Exact Mass308.02
IUPAC Name4-[(E)-3-(4-bromophenyl)prop-2-enoyl]piperazin-2-one
SMILESO=C1CN(C(=O)/C=C/c2ccc(Br)cc2)CCN1
InChIInChI=1S/C13H13BrN2O2/c14-11-4-1-10(2-5-11)3-6-13(18)16-8-7-15-12(17)9-16/h1-6H,7-9H2,(H,15,17)/b6-3+
InChIKeyYKWKFDNRTUEVEA-ZZXKWVIFSA-N
XLogP1.42
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 51.42
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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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(4-bromophenyl)prop-2-enoyl]piperazin-2-one?
The IUPAC name of 4-[(E)-3-(4-bromophenyl)prop-2-enoyl]piperazin-2-one (CID 2542241) is 4-[(E)-3-(4-bromophenyl)prop-2-enoyl]piperazin-2-one.
What is the SMILES notation for 4-[(E)-3-(4-bromophenyl)prop-2-enoyl]piperazin-2-one?
The canonical SMILES for 4-[(E)-3-(4-bromophenyl)prop-2-enoyl]piperazin-2-one is O=C1CN(C(=O)/C=C/c2ccc(Br)cc2)CCN1.
What is the InChIKey of 4-[(E)-3-(4-bromophenyl)prop-2-enoyl]piperazin-2-one?
The InChIKey is YKWKFDNRTUEVEA-ZZXKWVIFSA-N. The full InChI is InChI=1S/C13H13BrN2O2/c14-11-4-1-10(2-5-11)3-6-13(18)16-8-7-15-12(17)9-16/h1-6H,7-9H2,(H,15,17)/b6-3+.
What are the key properties of 4-[(E)-3-(4-bromophenyl)prop-2-enoyl]piperazin-2-one?
4-[(E)-3-(4-bromophenyl)prop-2-enoyl]piperazin-2-one has a molecular weight of 309.16 g/mol, XLogP of 1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(4-bromophenyl)prop-2-enoyl]piperazin-2-one is sourced from PubChem (CID 2542241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).