4-[(3-bromophenyl)methyl]-3-methylpiperazine-2,6-dione

C12H13BrN2O2 — CID 66074859

IUPAC4-[(3-bromophenyl)methyl]-3-methylpiperazine-2,6-dione
SMILESCC1C(=O)NC(=O)CN1Cc1cccc(Br)c1
InChIInChI=1S/C12H13BrN2O2/c1-8-12(17)14-11(16)7-15(8)6-9-3-2-4-10(13)5-9/h2-5,8H,6-7H2,1H3,(H,14,16,17)
InChIKeyAJYPEXKZRFESIA-UHFFFAOYSA-N
MW297.15 g/mol
LogP1.30
Rot. Bonds2

About 4-[(3-bromophenyl)methyl]-3-methylpiperazine-2,6-dione

4-[(3-bromophenyl)methyl]-3-methylpiperazine-2,6-dione (PubChem CID 66074859) has the molecular formula C12H13BrN2O2 and a molecular weight of 297.15 g/mol. Its IUPAC name is 4-[(3-bromophenyl)methyl]-3-methylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-[(3-bromophenyl)methyl]-3-methylpiperazine-2,6-dione
PubChem CID66074859
Molecular FormulaC12H13BrN2O2
Molecular Weight297.15 g/mol
Exact Mass296.02
IUPAC Name4-[(3-bromophenyl)methyl]-3-methylpiperazine-2,6-dione
SMILESCC1C(=O)NC(=O)CN1Cc1cccc(Br)c1
InChIInChI=1S/C12H13BrN2O2/c1-8-12(17)14-11(16)7-15(8)6-9-3-2-4-10(13)5-9/h2-5,8H,6-7H2,1H3,(H,14,16,17)
InChIKeyAJYPEXKZRFESIA-UHFFFAOYSA-N
XLogP1.30
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
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 ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromophenyl)methyl]-3-methylpiperazine-2,6-dione?
The IUPAC name of 4-[(3-bromophenyl)methyl]-3-methylpiperazine-2,6-dione (CID 66074859) is 4-[(3-bromophenyl)methyl]-3-methylpiperazine-2,6-dione.
What is the SMILES notation for 4-[(3-bromophenyl)methyl]-3-methylpiperazine-2,6-dione?
The canonical SMILES for 4-[(3-bromophenyl)methyl]-3-methylpiperazine-2,6-dione is CC1C(=O)NC(=O)CN1Cc1cccc(Br)c1.
What is the InChIKey of 4-[(3-bromophenyl)methyl]-3-methylpiperazine-2,6-dione?
The InChIKey is AJYPEXKZRFESIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O2/c1-8-12(17)14-11(16)7-15(8)6-9-3-2-4-10(13)5-9/h2-5,8H,6-7H2,1H3,(H,14,16,17).
What are the key properties of 4-[(3-bromophenyl)methyl]-3-methylpiperazine-2,6-dione?
4-[(3-bromophenyl)methyl]-3-methylpiperazine-2,6-dione has a molecular weight of 297.15 g/mol, XLogP of 1.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromophenyl)methyl]-3-methylpiperazine-2,6-dione is sourced from PubChem (CID 66074859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).