(3Z)-3-[2-(4-bromophenyl)-2-oxoethylidene]piperazin-2-one

C12H11BrN2O2 — CID 752768

IUPAC(3Z)-3-[2-(4-bromophenyl)-2-oxoethylidene]piperazin-2-one
SMILESO=C1NCCN/C1=C\C(=O)c1ccc(Br)cc1
InChIInChI=1S/C12H11BrN2O2/c13-9-3-1-8(2-4-9)11(16)7-10-12(17)15-6-5-14-10/h1-4,7,14H,5-6H2,(H,15,17)/b10-7-
InChIKeyZIEULCWGCAWXEX-YFHOEESVSA-N
MW295.14 g/mol
LogP1.24
Rot. Bonds2

About (3Z)-3-[2-(4-bromophenyl)-2-oxoethylidene]piperazin-2-one

(3Z)-3-[2-(4-bromophenyl)-2-oxoethylidene]piperazin-2-one (PubChem CID 752768) has the molecular formula C12H11BrN2O2 and a molecular weight of 295.14 g/mol. Its IUPAC name is (3Z)-3-[2-(4-bromophenyl)-2-oxoethylidene]piperazin-2-one.

Molecular Properties

Compound Name(3Z)-3-[2-(4-bromophenyl)-2-oxoethylidene]piperazin-2-one
PubChem CID752768
Molecular FormulaC12H11BrN2O2
Molecular Weight295.14 g/mol
Exact Mass294.00
IUPAC Name(3Z)-3-[2-(4-bromophenyl)-2-oxoethylidene]piperazin-2-one
SMILESO=C1NCCN/C1=C\C(=O)c1ccc(Br)cc1
InChIInChI=1S/C12H11BrN2O2/c13-9-3-1-8(2-4-9)11(16)7-10-12(17)15-6-5-14-10/h1-4,7,14H,5-6H2,(H,15,17)/b10-7-
InChIKeyZIEULCWGCAWXEX-YFHOEESVSA-N
XLogP1.24
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.14
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (3Z)-3-[2-(4-bromophenyl)-2-oxoethylidene]piperazin-2-one?
The IUPAC name of (3Z)-3-[2-(4-bromophenyl)-2-oxoethylidene]piperazin-2-one (CID 752768) is (3Z)-3-[2-(4-bromophenyl)-2-oxoethylidene]piperazin-2-one.
What is the SMILES notation for (3Z)-3-[2-(4-bromophenyl)-2-oxoethylidene]piperazin-2-one?
The canonical SMILES for (3Z)-3-[2-(4-bromophenyl)-2-oxoethylidene]piperazin-2-one is O=C1NCCN/C1=C\C(=O)c1ccc(Br)cc1.
What is the InChIKey of (3Z)-3-[2-(4-bromophenyl)-2-oxoethylidene]piperazin-2-one?
The InChIKey is ZIEULCWGCAWXEX-YFHOEESVSA-N. The full InChI is InChI=1S/C12H11BrN2O2/c13-9-3-1-8(2-4-9)11(16)7-10-12(17)15-6-5-14-10/h1-4,7,14H,5-6H2,(H,15,17)/b10-7-.
What are the key properties of (3Z)-3-[2-(4-bromophenyl)-2-oxoethylidene]piperazin-2-one?
(3Z)-3-[2-(4-bromophenyl)-2-oxoethylidene]piperazin-2-one has a molecular weight of 295.14 g/mol, XLogP of 1.24, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[2-(4-bromophenyl)-2-oxoethylidene]piperazin-2-one is sourced from PubChem (CID 752768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).