4-(3-bromobenzoyl)-3-methylpiperazine-2,6-dione

C12H11BrN2O3 — CID 66061547

IUPAC4-(3-bromobenzoyl)-3-methylpiperazine-2,6-dione
SMILESCC1C(=O)NC(=O)CN1C(=O)c1cccc(Br)c1
InChIInChI=1S/C12H11BrN2O3/c1-7-11(17)14-10(16)6-15(7)12(18)8-3-2-4-9(13)5-8/h2-5,7H,6H2,1H3,(H,14,16,17)
InChIKeyPQACADPTFXUYQC-UHFFFAOYSA-N
MW311.13 g/mol
LogP0.94
Rot. Bonds1

About 4-(3-bromobenzoyl)-3-methylpiperazine-2,6-dione

4-(3-bromobenzoyl)-3-methylpiperazine-2,6-dione (PubChem CID 66061547) has the molecular formula C12H11BrN2O3 and a molecular weight of 311.13 g/mol. Its IUPAC name is 4-(3-bromobenzoyl)-3-methylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-(3-bromobenzoyl)-3-methylpiperazine-2,6-dione
PubChem CID66061547
Molecular FormulaC12H11BrN2O3
Molecular Weight311.13 g/mol
Exact Mass310.00
IUPAC Name4-(3-bromobenzoyl)-3-methylpiperazine-2,6-dione
SMILESCC1C(=O)NC(=O)CN1C(=O)c1cccc(Br)c1
InChIInChI=1S/C12H11BrN2O3/c1-7-11(17)14-10(16)6-15(7)12(18)8-3-2-4-9(13)5-8/h2-5,7H,6H2,1H3,(H,14,16,17)
InChIKeyPQACADPTFXUYQC-UHFFFAOYSA-N
XLogP0.94
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 ≤ 50.94
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-(3-bromobenzoyl)-3-methylpiperazine-2,6-dione?
The IUPAC name of 4-(3-bromobenzoyl)-3-methylpiperazine-2,6-dione (CID 66061547) is 4-(3-bromobenzoyl)-3-methylpiperazine-2,6-dione.
What is the SMILES notation for 4-(3-bromobenzoyl)-3-methylpiperazine-2,6-dione?
The canonical SMILES for 4-(3-bromobenzoyl)-3-methylpiperazine-2,6-dione is CC1C(=O)NC(=O)CN1C(=O)c1cccc(Br)c1.
What is the InChIKey of 4-(3-bromobenzoyl)-3-methylpiperazine-2,6-dione?
The InChIKey is PQACADPTFXUYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O3/c1-7-11(17)14-10(16)6-15(7)12(18)8-3-2-4-9(13)5-8/h2-5,7H,6H2,1H3,(H,14,16,17).
What are the key properties of 4-(3-bromobenzoyl)-3-methylpiperazine-2,6-dione?
4-(3-bromobenzoyl)-3-methylpiperazine-2,6-dione has a molecular weight of 311.13 g/mol, XLogP of 0.94, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromobenzoyl)-3-methylpiperazine-2,6-dione is sourced from PubChem (CID 66061547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).