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

C13H13BrN2O3 — CID 66063304

IUPAC4-(4-bromo-2-methylbenzoyl)-3-methylpiperazine-2,6-dione
SMILESCc1cc(Br)ccc1C(=O)N1CC(=O)NC(=O)C1C
InChIInChI=1S/C13H13BrN2O3/c1-7-5-9(14)3-4-10(7)13(19)16-6-11(17)15-12(18)8(16)2/h3-5,8H,6H2,1-2H3,(H,15,17,18)
InChIKeyYQGKCWZGDSTCIE-UHFFFAOYSA-N
MW325.16 g/mol
LogP1.24
Rot. Bonds1

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

4-(4-bromo-2-methylbenzoyl)-3-methylpiperazine-2,6-dione (PubChem CID 66063304) has the molecular formula C13H13BrN2O3 and a molecular weight of 325.16 g/mol. Its IUPAC name is 4-(4-bromo-2-methylbenzoyl)-3-methylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-(4-bromo-2-methylbenzoyl)-3-methylpiperazine-2,6-dione
PubChem CID66063304
Molecular FormulaC13H13BrN2O3
Molecular Weight325.16 g/mol
Exact Mass324.01
IUPAC Name4-(4-bromo-2-methylbenzoyl)-3-methylpiperazine-2,6-dione
SMILESCc1cc(Br)ccc1C(=O)N1CC(=O)NC(=O)C1C
InChIInChI=1S/C13H13BrN2O3/c1-7-5-9(14)3-4-10(7)13(19)16-6-11(17)15-12(18)8(16)2/h3-5,8H,6H2,1-2H3,(H,15,17,18)
InChIKeyYQGKCWZGDSTCIE-UHFFFAOYSA-N
XLogP1.24
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.16
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-methylbenzoyl)-3-methylpiperazine-2,6-dione?
The IUPAC name of 4-(4-bromo-2-methylbenzoyl)-3-methylpiperazine-2,6-dione (CID 66063304) is 4-(4-bromo-2-methylbenzoyl)-3-methylpiperazine-2,6-dione.
What is the SMILES notation for 4-(4-bromo-2-methylbenzoyl)-3-methylpiperazine-2,6-dione?
The canonical SMILES for 4-(4-bromo-2-methylbenzoyl)-3-methylpiperazine-2,6-dione is Cc1cc(Br)ccc1C(=O)N1CC(=O)NC(=O)C1C.
What is the InChIKey of 4-(4-bromo-2-methylbenzoyl)-3-methylpiperazine-2,6-dione?
The InChIKey is YQGKCWZGDSTCIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O3/c1-7-5-9(14)3-4-10(7)13(19)16-6-11(17)15-12(18)8(16)2/h3-5,8H,6H2,1-2H3,(H,15,17,18).
What are the key properties of 4-(4-bromo-2-methylbenzoyl)-3-methylpiperazine-2,6-dione?
4-(4-bromo-2-methylbenzoyl)-3-methylpiperazine-2,6-dione has a molecular weight of 325.16 g/mol, XLogP of 1.24, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-methylbenzoyl)-3-methylpiperazine-2,6-dione is sourced from PubChem (CID 66063304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).