(3E,6S)-3-[(2-bromophenyl)methylidene]-6-methylpiperazine-2,5-dione

C12H11BrN2O2 — CID 6581795

IUPAC(3E,6S)-3-[(2-bromophenyl)methylidene]-6-methylpiperazine-2,5-dione
SMILESC[C@@H]1NC(=O)/C(=C\c2ccccc2Br)NC1=O
InChIInChI=1S/C12H11BrN2O2/c1-7-11(16)15-10(12(17)14-7)6-8-4-2-3-5-9(8)13/h2-7H,1H3,(H,14,17)(H,15,16)/b10-6+/t7-/m0/s1
InChIKeyDCGMYNCGOUEULX-FSEMZKDTSA-N
MW295.14 g/mol
LogP1.42
Rot. Bonds1

About (3E,6S)-3-[(2-bromophenyl)methylidene]-6-methylpiperazine-2,5-dione

(3E,6S)-3-[(2-bromophenyl)methylidene]-6-methylpiperazine-2,5-dione (PubChem CID 6581795) has the molecular formula C12H11BrN2O2 and a molecular weight of 295.14 g/mol. Its IUPAC name is (3E,6S)-3-[(2-bromophenyl)methylidene]-6-methylpiperazine-2,5-dione.

Molecular Properties

Compound Name(3E,6S)-3-[(2-bromophenyl)methylidene]-6-methylpiperazine-2,5-dione
PubChem CID6581795
Molecular FormulaC12H11BrN2O2
Molecular Weight295.14 g/mol
Exact Mass294.00
IUPAC Name(3E,6S)-3-[(2-bromophenyl)methylidene]-6-methylpiperazine-2,5-dione
SMILESC[C@@H]1NC(=O)/C(=C\c2ccccc2Br)NC1=O
InChIInChI=1S/C12H11BrN2O2/c1-7-11(16)15-10(12(17)14-7)6-8-4-2-3-5-9(8)13/h2-7H,1H3,(H,14,17)(H,15,16)/b10-6+/t7-/m0/s1
InChIKeyDCGMYNCGOUEULX-FSEMZKDTSA-N
XLogP1.42
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.14
LogP ≤ 51.42
H-Bond Donors ≤ 52
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 (3E,6S)-3-[(2-bromophenyl)methylidene]-6-methylpiperazine-2,5-dione?
The IUPAC name of (3E,6S)-3-[(2-bromophenyl)methylidene]-6-methylpiperazine-2,5-dione (CID 6581795) is (3E,6S)-3-[(2-bromophenyl)methylidene]-6-methylpiperazine-2,5-dione.
What is the SMILES notation for (3E,6S)-3-[(2-bromophenyl)methylidene]-6-methylpiperazine-2,5-dione?
The canonical SMILES for (3E,6S)-3-[(2-bromophenyl)methylidene]-6-methylpiperazine-2,5-dione is C[C@@H]1NC(=O)/C(=C\c2ccccc2Br)NC1=O.
What is the InChIKey of (3E,6S)-3-[(2-bromophenyl)methylidene]-6-methylpiperazine-2,5-dione?
The InChIKey is DCGMYNCGOUEULX-FSEMZKDTSA-N. The full InChI is InChI=1S/C12H11BrN2O2/c1-7-11(16)15-10(12(17)14-7)6-8-4-2-3-5-9(8)13/h2-7H,1H3,(H,14,17)(H,15,16)/b10-6+/t7-/m0/s1.
What are the key properties of (3E,6S)-3-[(2-bromophenyl)methylidene]-6-methylpiperazine-2,5-dione?
(3E,6S)-3-[(2-bromophenyl)methylidene]-6-methylpiperazine-2,5-dione has a molecular weight of 295.14 g/mol, XLogP of 1.42, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,6S)-3-[(2-bromophenyl)methylidene]-6-methylpiperazine-2,5-dione is sourced from PubChem (CID 6581795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).