1-[(3-bromophenyl)methyl]-6-methylpiperazine-2,5-dione

C12H13BrN2O2 — CID 64879076

IUPAC1-[(3-bromophenyl)methyl]-6-methylpiperazine-2,5-dione
SMILESCC1C(=O)NCC(=O)N1Cc1cccc(Br)c1
InChIInChI=1S/C12H13BrN2O2/c1-8-12(17)14-6-11(16)15(8)7-9-3-2-4-10(13)5-9/h2-5,8H,6-7H2,1H3,(H,14,17)
InChIKeyWTRZHCSZIZJONH-UHFFFAOYSA-N
MW297.15 g/mol
LogP1.30
Rot. Bonds2

About 1-[(3-bromophenyl)methyl]-6-methylpiperazine-2,5-dione

1-[(3-bromophenyl)methyl]-6-methylpiperazine-2,5-dione (PubChem CID 64879076) has the molecular formula C12H13BrN2O2 and a molecular weight of 297.15 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-6-methylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-6-methylpiperazine-2,5-dione
PubChem CID64879076
Molecular FormulaC12H13BrN2O2
Molecular Weight297.15 g/mol
Exact Mass296.02
IUPAC Name1-[(3-bromophenyl)methyl]-6-methylpiperazine-2,5-dione
SMILESCC1C(=O)NCC(=O)N1Cc1cccc(Br)c1
InChIInChI=1S/C12H13BrN2O2/c1-8-12(17)14-6-11(16)15(8)7-9-3-2-4-10(13)5-9/h2-5,8H,6-7H2,1H3,(H,14,17)
InChIKeyWTRZHCSZIZJONH-UHFFFAOYSA-N
XLogP1.30
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.15
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3-bromophenyl)methyl]-6-propylpiperazine-2,5-dione
CID 64878706
1-[(4-bromothiophen-2-yl)methyl]-6-methylpiperazine-2,5-dione
CID 64879457
1-[(2-methoxy-4-pyridinyl)methyl]-6-methylpiperazine-2,5-dione
CID 64969916
4-[(3-bromophenyl)methyl]-3-methylpiperazine-2,6-dione
CID 66074859
1-[(3-bromophenyl)methyl]-5-methyl-1,3-diazinane-2,4-dione
CID 76875677
1-[(3-fluorophenyl)methyl]-6-propan-2-ylpiperazine-2,5-dione
CID 64880250
1-[(3-bromophenyl)methyl]-3,4-dimethylpyrrolidine-2,5-dione
CID 59017825
1-[(3-bromophenyl)methyl]azepane-2,7-dione
CID 60976376
1-[(3-bromophenyl)methyl]-3,3,7-trimethyl-1,4-diazepane-2,5-dione
CID 64884172
1-[(3-bromo-5-fluorophenyl)methyl]-6-tert-butylpiperazine-2,5-dione
CID 79697949
1-[(4-bromophenyl)methyl]-6-propan-2-ylpiperazine-2,5-dione
CID 64879671
1-[(3-bromophenyl)methyl]-3-ethyl-3,7-dimethyl-1,4-diazepane-2,5-dione
CID 64882490

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-6-methylpiperazine-2,5-dione?
The IUPAC name of 1-[(3-bromophenyl)methyl]-6-methylpiperazine-2,5-dione (CID 64879076) is 1-[(3-bromophenyl)methyl]-6-methylpiperazine-2,5-dione.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-6-methylpiperazine-2,5-dione?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-6-methylpiperazine-2,5-dione is CC1C(=O)NCC(=O)N1Cc1cccc(Br)c1.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-6-methylpiperazine-2,5-dione?
The InChIKey is WTRZHCSZIZJONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O2/c1-8-12(17)14-6-11(16)15(8)7-9-3-2-4-10(13)5-9/h2-5,8H,6-7H2,1H3,(H,14,17).
What are the key properties of 1-[(3-bromophenyl)methyl]-6-methylpiperazine-2,5-dione?
1-[(3-bromophenyl)methyl]-6-methylpiperazine-2,5-dione has a molecular weight of 297.15 g/mol, XLogP of 1.30, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl]-6-methylpiperazine-2,5-dione is sourced from PubChem (CID 64879076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).