1-[(4-bromophenyl)methyl]-4-ethylpiperazine-2,3-dione

C13H15BrN2O2 — CID 54970796

IUPAC1-[(4-bromophenyl)methyl]-4-ethylpiperazine-2,3-dione
SMILESCCN1CCN(Cc2ccc(Br)cc2)C(=O)C1=O
InChIInChI=1S/C13H15BrN2O2/c1-2-15-7-8-16(13(18)12(15)17)9-10-3-5-11(14)6-4-10/h3-6H,2,7-9H2,1H3
InChIKeyYTRCEGCGHBANGA-UHFFFAOYSA-N
MW311.18 g/mol
LogP1.64
Rot. Bonds3

About 1-[(4-bromophenyl)methyl]-4-ethylpiperazine-2,3-dione

1-[(4-bromophenyl)methyl]-4-ethylpiperazine-2,3-dione (PubChem CID 54970796) has the molecular formula C13H15BrN2O2 and a molecular weight of 311.18 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-4-ethylpiperazine-2,3-dione.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-4-ethylpiperazine-2,3-dione
PubChem CID54970796
Molecular FormulaC13H15BrN2O2
Molecular Weight311.18 g/mol
Exact Mass310.03
IUPAC Name1-[(4-bromophenyl)methyl]-4-ethylpiperazine-2,3-dione
SMILESCCN1CCN(Cc2ccc(Br)cc2)C(=O)C1=O
InChIInChI=1S/C13H15BrN2O2/c1-2-15-7-8-16(13(18)12(15)17)9-10-3-5-11(14)6-4-10/h3-6H,2,7-9H2,1H3
InChIKeyYTRCEGCGHBANGA-UHFFFAOYSA-N
XLogP1.64
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-4-ethylpiperazine-2,3-dione?
The IUPAC name of 1-[(4-bromophenyl)methyl]-4-ethylpiperazine-2,3-dione (CID 54970796) is 1-[(4-bromophenyl)methyl]-4-ethylpiperazine-2,3-dione.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-4-ethylpiperazine-2,3-dione?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-4-ethylpiperazine-2,3-dione is CCN1CCN(Cc2ccc(Br)cc2)C(=O)C1=O.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-4-ethylpiperazine-2,3-dione?
The InChIKey is YTRCEGCGHBANGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O2/c1-2-15-7-8-16(13(18)12(15)17)9-10-3-5-11(14)6-4-10/h3-6H,2,7-9H2,1H3.
What are the key properties of 1-[(4-bromophenyl)methyl]-4-ethylpiperazine-2,3-dione?
1-[(4-bromophenyl)methyl]-4-ethylpiperazine-2,3-dione has a molecular weight of 311.18 g/mol, XLogP of 1.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-4-ethylpiperazine-2,3-dione is sourced from PubChem (CID 54970796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).