1-[(3-bromo-4-methoxyphenyl)methyl]piperazine-2,5-dione

C12H13BrN2O3 — CID 64872857

IUPAC1-[(3-bromo-4-methoxyphenyl)methyl]piperazine-2,5-dione
SMILESCOc1ccc(CN2CC(=O)NCC2=O)cc1Br
InChIInChI=1S/C12H13BrN2O3/c1-18-10-3-2-8(4-9(10)13)6-15-7-11(16)14-5-12(15)17/h2-4H,5-7H2,1H3,(H,14,16)
InChIKeyDOQAPCGIVWKPOV-UHFFFAOYSA-N
MW313.15 g/mol
LogP0.92
Rot. Bonds3

About 1-[(3-bromo-4-methoxyphenyl)methyl]piperazine-2,5-dione

1-[(3-bromo-4-methoxyphenyl)methyl]piperazine-2,5-dione (PubChem CID 64872857) has the molecular formula C12H13BrN2O3 and a molecular weight of 313.15 g/mol. Its IUPAC name is 1-[(3-bromo-4-methoxyphenyl)methyl]piperazine-2,5-dione.

Molecular Properties

Compound Name1-[(3-bromo-4-methoxyphenyl)methyl]piperazine-2,5-dione
PubChem CID64872857
Molecular FormulaC12H13BrN2O3
Molecular Weight313.15 g/mol
Exact Mass312.01
IUPAC Name1-[(3-bromo-4-methoxyphenyl)methyl]piperazine-2,5-dione
SMILESCOc1ccc(CN2CC(=O)NCC2=O)cc1Br
InChIInChI=1S/C12H13BrN2O3/c1-18-10-3-2-8(4-9(10)13)6-15-7-11(16)14-5-12(15)17/h2-4H,5-7H2,1H3,(H,14,16)
InChIKeyDOQAPCGIVWKPOV-UHFFFAOYSA-N
XLogP0.92
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.15
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-bromo-4-methoxyphenyl)methyl]-3-propylpiperazine-2,5-dione
CID 64879602
1-[(3-bromo-4-methoxyphenyl)methyl]-3,4-dihydro-2H-pyrrol-4-ylium-5-one
CID 123586033
1-[(3-bromo-4-methoxyphenyl)methyl]-5,5-dimethylazepan-2-one
CID 65284291
1-[(3-bromo-4-methoxyphenyl)methyl]-4-tert-butylpyrrolidin-2-one
CID 104512466
1-(1,3-benzodioxol-5-ylmethyl)piperazine-2,5-dione
CID 64955374
1-[(3-bromo-4-methoxyphenyl)methyl]pyridin-4-one
CID 55127426
1-[(3-bromo-4-methoxyphenyl)methyl]-5-iodo-3H-indol-2-one
CID 79783159
1-[(5-ethyl-2-methoxyphenyl)methyl]piperazin-2-one
CID 82296410
1-[(3-bromo-4-methoxyphenyl)methyl]-3,4-dimethylpyrrolidine
CID 79037784
1-(5-bromo-2-methoxyphenyl)piperazine-2,5-dione
CID 64955055
4-[(3-bromo-4-methoxyphenyl)methyl]-2,2,6,6-tetramethylmorpholine
CID 102745328
1-[(3-bromo-4-methoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine
CID 1131781

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methyl]piperazine-2,5-dione?
The IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methyl]piperazine-2,5-dione (CID 64872857) is 1-[(3-bromo-4-methoxyphenyl)methyl]piperazine-2,5-dione.
What is the SMILES notation for 1-[(3-bromo-4-methoxyphenyl)methyl]piperazine-2,5-dione?
The canonical SMILES for 1-[(3-bromo-4-methoxyphenyl)methyl]piperazine-2,5-dione is COc1ccc(CN2CC(=O)NCC2=O)cc1Br.
What is the InChIKey of 1-[(3-bromo-4-methoxyphenyl)methyl]piperazine-2,5-dione?
The InChIKey is DOQAPCGIVWKPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O3/c1-18-10-3-2-8(4-9(10)13)6-15-7-11(16)14-5-12(15)17/h2-4H,5-7H2,1H3,(H,14,16).
What are the key properties of 1-[(3-bromo-4-methoxyphenyl)methyl]piperazine-2,5-dione?
1-[(3-bromo-4-methoxyphenyl)methyl]piperazine-2,5-dione has a molecular weight of 313.15 g/mol, XLogP of 0.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-methoxyphenyl)methyl]piperazine-2,5-dione is sourced from PubChem (CID 64872857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).