4-[2-(2-bromophenyl)-2-oxoethyl]-3,3-dimethylpiperazine-2,6-dione

C14H15BrN2O3 — CID 66075364

IUPAC4-[2-(2-bromophenyl)-2-oxoethyl]-3,3-dimethylpiperazine-2,6-dione
SMILESCC1(C)C(=O)NC(=O)CN1CC(=O)c1ccccc1Br
InChIInChI=1S/C14H15BrN2O3/c1-14(2)13(20)16-12(19)8-17(14)7-11(18)9-5-3-4-6-10(9)15/h3-6H,7-8H2,1-2H3,(H,16,19,20)
InChIKeyJTYLPGRYIHWCDF-UHFFFAOYSA-N
MW339.19 g/mol
LogP1.37
Rot. Bonds3

About 4-[2-(2-bromophenyl)-2-oxoethyl]-3,3-dimethylpiperazine-2,6-dione

4-[2-(2-bromophenyl)-2-oxoethyl]-3,3-dimethylpiperazine-2,6-dione (PubChem CID 66075364) has the molecular formula C14H15BrN2O3 and a molecular weight of 339.19 g/mol. Its IUPAC name is 4-[2-(2-bromophenyl)-2-oxoethyl]-3,3-dimethylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-[2-(2-bromophenyl)-2-oxoethyl]-3,3-dimethylpiperazine-2,6-dione
PubChem CID66075364
Molecular FormulaC14H15BrN2O3
Molecular Weight339.19 g/mol
Exact Mass338.03
IUPAC Name4-[2-(2-bromophenyl)-2-oxoethyl]-3,3-dimethylpiperazine-2,6-dione
SMILESCC1(C)C(=O)NC(=O)CN1CC(=O)c1ccccc1Br
InChIInChI=1S/C14H15BrN2O3/c1-14(2)13(20)16-12(19)8-17(14)7-11(18)9-5-3-4-6-10(9)15/h3-6H,7-8H2,1-2H3,(H,16,19,20)
InChIKeyJTYLPGRYIHWCDF-UHFFFAOYSA-N
XLogP1.37
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.19
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(2,6-difluorophenyl)-2-oxoethyl]-3,3-dimethylpiperazine-2,6-dione
CID 66074786
1-[2-(2-bromophenyl)-2-oxoethyl]-4-methylpyrrolidin-2-one
CID 63102277
2-[2-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]phenyl]acetic acid
CID 115462958
4-(3-bromo-2-methylbenzoyl)-3,3-dimethylpiperazine-2,6-dione
CID 66074023
2-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]prop-2-enoic acid
CID 66075748
1-[2-(2-bromophenyl)-2-oxoethyl]-3-methylbenzimidazol-2-one
CID 60708838
3,3-dimethyl-4-(2-oxo-2-piperazin-1-ylethyl)piperazine-2,6-dione
CID 66076498
1-[2-(2-bromophenyl)-2-oxoethyl]azepan-2-one
CID 62023147
2-[2-(2-bromophenyl)-2-oxoethyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114513632
1-[2-(2-bromophenyl)-2-oxoethyl]-3-methylimidazol-2-one
CID 80581218
2-bromo-1-(2-bromophenyl)ethanone
CID 2737522
4-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]-2-fluorobenzoic acid
CID 106699342

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-bromophenyl)-2-oxoethyl]-3,3-dimethylpiperazine-2,6-dione?
The IUPAC name of 4-[2-(2-bromophenyl)-2-oxoethyl]-3,3-dimethylpiperazine-2,6-dione (CID 66075364) is 4-[2-(2-bromophenyl)-2-oxoethyl]-3,3-dimethylpiperazine-2,6-dione.
What is the SMILES notation for 4-[2-(2-bromophenyl)-2-oxoethyl]-3,3-dimethylpiperazine-2,6-dione?
The canonical SMILES for 4-[2-(2-bromophenyl)-2-oxoethyl]-3,3-dimethylpiperazine-2,6-dione is CC1(C)C(=O)NC(=O)CN1CC(=O)c1ccccc1Br.
What is the InChIKey of 4-[2-(2-bromophenyl)-2-oxoethyl]-3,3-dimethylpiperazine-2,6-dione?
The InChIKey is JTYLPGRYIHWCDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O3/c1-14(2)13(20)16-12(19)8-17(14)7-11(18)9-5-3-4-6-10(9)15/h3-6H,7-8H2,1-2H3,(H,16,19,20).
What are the key properties of 4-[2-(2-bromophenyl)-2-oxoethyl]-3,3-dimethylpiperazine-2,6-dione?
4-[2-(2-bromophenyl)-2-oxoethyl]-3,3-dimethylpiperazine-2,6-dione has a molecular weight of 339.19 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-bromophenyl)-2-oxoethyl]-3,3-dimethylpiperazine-2,6-dione is sourced from PubChem (CID 66075364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).