4-(2-bromo-3-methylbenzoyl)piperazine-2,6-dione

C12H11BrN2O3 — CID 107982552

IUPAC4-(2-bromo-3-methylbenzoyl)piperazine-2,6-dione
SMILESCc1cccc(C(=O)N2CC(=O)NC(=O)C2)c1Br
InChIInChI=1S/C12H11BrN2O3/c1-7-3-2-4-8(11(7)13)12(18)15-5-9(16)14-10(17)6-15/h2-4H,5-6H2,1H3,(H,14,16,17)
InChIKeyDESTUJJUBYFQHT-UHFFFAOYSA-N
MW311.13 g/mol
LogP0.86
Rot. Bonds1

About 4-(2-bromo-3-methylbenzoyl)piperazine-2,6-dione

4-(2-bromo-3-methylbenzoyl)piperazine-2,6-dione (PubChem CID 107982552) has the molecular formula C12H11BrN2O3 and a molecular weight of 311.13 g/mol. Its IUPAC name is 4-(2-bromo-3-methylbenzoyl)piperazine-2,6-dione.

Molecular Properties

Compound Name4-(2-bromo-3-methylbenzoyl)piperazine-2,6-dione
PubChem CID107982552
Molecular FormulaC12H11BrN2O3
Molecular Weight311.13 g/mol
Exact Mass310.00
IUPAC Name4-(2-bromo-3-methylbenzoyl)piperazine-2,6-dione
SMILESCc1cccc(C(=O)N2CC(=O)NC(=O)C2)c1Br
InChIInChI=1S/C12H11BrN2O3/c1-7-3-2-4-8(11(7)13)12(18)15-5-9(16)14-10(17)6-15/h2-4H,5-6H2,1H3,(H,14,16,17)
InChIKeyDESTUJJUBYFQHT-UHFFFAOYSA-N
XLogP0.86
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.13
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

aziridin-1-yl-(2-bromo-3-methylphenyl)methanone
CID 131089589
(2-bromo-3-methylphenyl)-(3-hydroxy-3-methylazetidin-1-yl)methanone
CID 106812606
azepan-1-yl-(2-bromo-3-methylphenyl)methanone
CID 103852629
(2-bromo-3-methylphenyl)-(4,4-dimethylpiperidin-1-yl)methanone
CID 103853932
(2-bromo-3-methylphenyl)-(4,4-diethylpiperidin-1-yl)methanone
CID 107982520
(2-bromo-3-methylphenyl)-(1,3-oxazolidin-3-yl)methanone
CID 130965206
(2-bromo-3-methylphenyl)-(2,2-dimethylmorpholin-4-yl)methanone
CID 67326501
7-(2-bromo-3-methylbenzoyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 103855303
4-(3-amino-2-chlorobenzoyl)piperazine-2,6-dione
CID 112576024
(2-bromo-3-methylphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 107983220
1-(2-bromo-3-methylbenzoyl)-4-methylpiperidine-4-carbothioamide
CID 107982295
(2-bromo-3-methylphenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 113339336

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-3-methylbenzoyl)piperazine-2,6-dione?
The IUPAC name of 4-(2-bromo-3-methylbenzoyl)piperazine-2,6-dione (CID 107982552) is 4-(2-bromo-3-methylbenzoyl)piperazine-2,6-dione.
What is the SMILES notation for 4-(2-bromo-3-methylbenzoyl)piperazine-2,6-dione?
The canonical SMILES for 4-(2-bromo-3-methylbenzoyl)piperazine-2,6-dione is Cc1cccc(C(=O)N2CC(=O)NC(=O)C2)c1Br.
What is the InChIKey of 4-(2-bromo-3-methylbenzoyl)piperazine-2,6-dione?
The InChIKey is DESTUJJUBYFQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O3/c1-7-3-2-4-8(11(7)13)12(18)15-5-9(16)14-10(17)6-15/h2-4H,5-6H2,1H3,(H,14,16,17).
What are the key properties of 4-(2-bromo-3-methylbenzoyl)piperazine-2,6-dione?
4-(2-bromo-3-methylbenzoyl)piperazine-2,6-dione has a molecular weight of 311.13 g/mol, XLogP of 0.86, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-3-methylbenzoyl)piperazine-2,6-dione is sourced from PubChem (CID 107982552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).