4-(4-bromo-3,5-dimethoxybenzoyl)piperazine-2,6-dione

C13H13BrN2O5 — CID 66083393

IUPAC4-(4-bromo-3,5-dimethoxybenzoyl)piperazine-2,6-dione
SMILESCOc1cc(C(=O)N2CC(=O)NC(=O)C2)cc(OC)c1Br
InChIInChI=1S/C13H13BrN2O5/c1-20-8-3-7(4-9(21-2)12(8)14)13(19)16-5-10(17)15-11(18)6-16/h3-4H,5-6H2,1-2H3,(H,15,17,18)
InChIKeyXKRNSCZNKFVBOO-UHFFFAOYSA-N
MW357.16 g/mol
LogP0.56
Rot. Bonds3

About 4-(4-bromo-3,5-dimethoxybenzoyl)piperazine-2,6-dione

4-(4-bromo-3,5-dimethoxybenzoyl)piperazine-2,6-dione (PubChem CID 66083393) has the molecular formula C13H13BrN2O5 and a molecular weight of 357.16 g/mol. Its IUPAC name is 4-(4-bromo-3,5-dimethoxybenzoyl)piperazine-2,6-dione.

Molecular Properties

Compound Name4-(4-bromo-3,5-dimethoxybenzoyl)piperazine-2,6-dione
PubChem CID66083393
Molecular FormulaC13H13BrN2O5
Molecular Weight357.16 g/mol
Exact Mass356.00
IUPAC Name4-(4-bromo-3,5-dimethoxybenzoyl)piperazine-2,6-dione
SMILESCOc1cc(C(=O)N2CC(=O)NC(=O)C2)cc(OC)c1Br
InChIInChI=1S/C13H13BrN2O5/c1-20-8-3-7(4-9(21-2)12(8)14)13(19)16-5-10(17)15-11(18)6-16/h3-4H,5-6H2,1-2H3,(H,15,17,18)
InChIKeyXKRNSCZNKFVBOO-UHFFFAOYSA-N
XLogP0.56
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.16
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(3,5-dichloro-4-methoxybenzoyl)piperazine-2,6-dione
CID 66083921
tert-butyl 4-(4-bromo-3,5-dimethoxybenzoyl)piperazine-1-carboxylate
CID 31517536
1-(4-bromo-3,5-dimethoxybenzoyl)pyrrolidine-3-carboxylic acid
CID 63031265
(4-bromo-3,5-dimethoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 55413833
(4-bromo-3,5-dimethoxyphenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119542621
4-(2-fluoro-6-methoxybenzoyl)piperazine-2,6-dione
CID 66085710
1-[4-[4-(4-bromo-3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]ethanone
CID 26705908
2-[4-(4-bromo-3,5-dimethoxybenzoyl)piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide
CID 55460890
(2R)-4-(4-bromo-3,5-dimethoxybenzoyl)morpholine-2-carboxylic acid
CID 129466116
(4-bromo-3,5-dimethoxyphenyl)-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone
CID 119621609
methyl (2R)-4-(4-bromo-3,5-dimethoxybenzoyl)thiomorpholine-2-carboxylate
CID 9084208
4-[3-(3-bromo-4-methoxyphenyl)propanoyl]piperazine-2,6-dione
CID 66084113

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-3,5-dimethoxybenzoyl)piperazine-2,6-dione?
The IUPAC name of 4-(4-bromo-3,5-dimethoxybenzoyl)piperazine-2,6-dione (CID 66083393) is 4-(4-bromo-3,5-dimethoxybenzoyl)piperazine-2,6-dione.
What is the SMILES notation for 4-(4-bromo-3,5-dimethoxybenzoyl)piperazine-2,6-dione?
The canonical SMILES for 4-(4-bromo-3,5-dimethoxybenzoyl)piperazine-2,6-dione is COc1cc(C(=O)N2CC(=O)NC(=O)C2)cc(OC)c1Br.
What is the InChIKey of 4-(4-bromo-3,5-dimethoxybenzoyl)piperazine-2,6-dione?
The InChIKey is XKRNSCZNKFVBOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O5/c1-20-8-3-7(4-9(21-2)12(8)14)13(19)16-5-10(17)15-11(18)6-16/h3-4H,5-6H2,1-2H3,(H,15,17,18).
What are the key properties of 4-(4-bromo-3,5-dimethoxybenzoyl)piperazine-2,6-dione?
4-(4-bromo-3,5-dimethoxybenzoyl)piperazine-2,6-dione has a molecular weight of 357.16 g/mol, XLogP of 0.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-3,5-dimethoxybenzoyl)piperazine-2,6-dione is sourced from PubChem (CID 66083393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).