(3Z)-3-[2-(4-bromophenyl)-2-oxoethylidene]-1-methylpiperazin-2-one

C13H13BrN2O2 — CID 6449090

IUPAC(3Z)-3-[2-(4-bromophenyl)-2-oxoethylidene]-1-methylpiperazin-2-one
SMILESCN1CCN/C(=C\C(=O)c2ccc(Br)cc2)C1=O
InChIInChI=1S/C13H13BrN2O2/c1-16-7-6-15-11(13(16)18)8-12(17)9-2-4-10(14)5-3-9/h2-5,8,15H,6-7H2,1H3/b11-8-
InChIKeyGTODBTFJHCISKP-FLIBITNWSA-N
MW309.16 g/mol
LogP1.58
Rot. Bonds2

About (3Z)-3-[2-(4-bromophenyl)-2-oxoethylidene]-1-methylpiperazin-2-one

(3Z)-3-[2-(4-bromophenyl)-2-oxoethylidene]-1-methylpiperazin-2-one (PubChem CID 6449090) has the molecular formula C13H13BrN2O2 and a molecular weight of 309.16 g/mol. Its IUPAC name is (3Z)-3-[2-(4-bromophenyl)-2-oxoethylidene]-1-methylpiperazin-2-one.

Molecular Properties

Compound Name(3Z)-3-[2-(4-bromophenyl)-2-oxoethylidene]-1-methylpiperazin-2-one
PubChem CID6449090
Molecular FormulaC13H13BrN2O2
Molecular Weight309.16 g/mol
Exact Mass308.02
IUPAC Name(3Z)-3-[2-(4-bromophenyl)-2-oxoethylidene]-1-methylpiperazin-2-one
SMILESCN1CCN/C(=C\C(=O)c2ccc(Br)cc2)C1=O
InChIInChI=1S/C13H13BrN2O2/c1-16-7-6-15-11(13(16)18)8-12(17)9-2-4-10(14)5-3-9/h2-5,8,15H,6-7H2,1H3/b11-8-
InChIKeyGTODBTFJHCISKP-FLIBITNWSA-N
XLogP1.58
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3Z)-3-[2-(4-bromophenyl)-2-oxoethylidene]-1-methylpiperazin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[2-(4-bromophenyl)-2-oxoethylidene]-1-methylpiperazin-2-one?
The IUPAC name of (3Z)-3-[2-(4-bromophenyl)-2-oxoethylidene]-1-methylpiperazin-2-one (CID 6449090) is (3Z)-3-[2-(4-bromophenyl)-2-oxoethylidene]-1-methylpiperazin-2-one.
What is the SMILES notation for (3Z)-3-[2-(4-bromophenyl)-2-oxoethylidene]-1-methylpiperazin-2-one?
The canonical SMILES for (3Z)-3-[2-(4-bromophenyl)-2-oxoethylidene]-1-methylpiperazin-2-one is CN1CCN/C(=C\C(=O)c2ccc(Br)cc2)C1=O.
What is the InChIKey of (3Z)-3-[2-(4-bromophenyl)-2-oxoethylidene]-1-methylpiperazin-2-one?
The InChIKey is GTODBTFJHCISKP-FLIBITNWSA-N. The full InChI is InChI=1S/C13H13BrN2O2/c1-16-7-6-15-11(13(16)18)8-12(17)9-2-4-10(14)5-3-9/h2-5,8,15H,6-7H2,1H3/b11-8-.
What are the key properties of (3Z)-3-[2-(4-bromophenyl)-2-oxoethylidene]-1-methylpiperazin-2-one?
(3Z)-3-[2-(4-bromophenyl)-2-oxoethylidene]-1-methylpiperazin-2-one has a molecular weight of 309.16 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[2-(4-bromophenyl)-2-oxoethylidene]-1-methylpiperazin-2-one is sourced from PubChem (CID 6449090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).