1-(3-bromo-5-methoxyphenyl)-3,3,6-trimethylpiperazine-2,5-dione

C14H17BrN2O3 — CID 82858572

IUPAC1-(3-bromo-5-methoxyphenyl)-3,3,6-trimethylpiperazine-2,5-dione
SMILESCOc1cc(Br)cc(N2C(=O)C(C)(C)NC(=O)C2C)c1
InChIInChI=1S/C14H17BrN2O3/c1-8-12(18)16-14(2,3)13(19)17(8)10-5-9(15)6-11(7-10)20-4/h5-8H,1-4H3,(H,16,18)
InChIKeyOOTHXOMXKMTCIB-UHFFFAOYSA-N
MW341.21 g/mol
LogP2.09
Rot. Bonds2

About 1-(3-bromo-5-methoxyphenyl)-3,3,6-trimethylpiperazine-2,5-dione

1-(3-bromo-5-methoxyphenyl)-3,3,6-trimethylpiperazine-2,5-dione (PubChem CID 82858572) has the molecular formula C14H17BrN2O3 and a molecular weight of 341.21 g/mol. Its IUPAC name is 1-(3-bromo-5-methoxyphenyl)-3,3,6-trimethylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-(3-bromo-5-methoxyphenyl)-3,3,6-trimethylpiperazine-2,5-dione
PubChem CID82858572
Molecular FormulaC14H17BrN2O3
Molecular Weight341.21 g/mol
Exact Mass340.04
IUPAC Name1-(3-bromo-5-methoxyphenyl)-3,3,6-trimethylpiperazine-2,5-dione
SMILESCOc1cc(Br)cc(N2C(=O)C(C)(C)NC(=O)C2C)c1
InChIInChI=1S/C14H17BrN2O3/c1-8-12(18)16-14(2,3)13(19)17(8)10-5-9(15)6-11(7-10)20-4/h5-8H,1-4H3,(H,16,18)
InChIKeyOOTHXOMXKMTCIB-UHFFFAOYSA-N
XLogP2.09
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-methoxyphenyl)-3,3,6-trimethylpiperazine-2,5-dione?
The IUPAC name of 1-(3-bromo-5-methoxyphenyl)-3,3,6-trimethylpiperazine-2,5-dione (CID 82858572) is 1-(3-bromo-5-methoxyphenyl)-3,3,6-trimethylpiperazine-2,5-dione.
What is the SMILES notation for 1-(3-bromo-5-methoxyphenyl)-3,3,6-trimethylpiperazine-2,5-dione?
The canonical SMILES for 1-(3-bromo-5-methoxyphenyl)-3,3,6-trimethylpiperazine-2,5-dione is COc1cc(Br)cc(N2C(=O)C(C)(C)NC(=O)C2C)c1.
What is the InChIKey of 1-(3-bromo-5-methoxyphenyl)-3,3,6-trimethylpiperazine-2,5-dione?
The InChIKey is OOTHXOMXKMTCIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O3/c1-8-12(18)16-14(2,3)13(19)17(8)10-5-9(15)6-11(7-10)20-4/h5-8H,1-4H3,(H,16,18).
What are the key properties of 1-(3-bromo-5-methoxyphenyl)-3,3,6-trimethylpiperazine-2,5-dione?
1-(3-bromo-5-methoxyphenyl)-3,3,6-trimethylpiperazine-2,5-dione has a molecular weight of 341.21 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-methoxyphenyl)-3,3,6-trimethylpiperazine-2,5-dione is sourced from PubChem (CID 82858572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).