4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carbaldehyde

C15H16BrN3O3 — CID 648829

IUPAC4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(C2CC(=O)N(c3ccc(Br)cc3)C2=O)CC1
InChIInChI=1S/C15H16BrN3O3/c16-11-1-3-12(4-2-11)19-14(21)9-13(15(19)22)18-7-5-17(10-20)6-8-18/h1-4,10,13H,5-9H2
InChIKeyIRTJXHXBIVCVHY-UHFFFAOYSA-N
MW366.22 g/mol
LogP0.86
Rot. Bonds3

About 4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carbaldehyde

4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carbaldehyde (PubChem CID 648829) has the molecular formula C15H16BrN3O3 and a molecular weight of 366.22 g/mol. Its IUPAC name is 4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carbaldehyde
PubChem CID648829
Molecular FormulaC15H16BrN3O3
Molecular Weight366.22 g/mol
Exact Mass365.04
IUPAC Name4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(C2CC(=O)N(c3ccc(Br)cc3)C2=O)CC1
InChIInChI=1S/C15H16BrN3O3/c16-11-1-3-12(4-2-11)19-14(21)9-13(15(19)22)18-7-5-17(10-20)6-8-18/h1-4,10,13H,5-9H2
InChIKeyIRTJXHXBIVCVHY-UHFFFAOYSA-N
XLogP0.86
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.22
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carbaldehyde (CID 648829) is 4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carbaldehyde is O=CN1CCN(C2CC(=O)N(c3ccc(Br)cc3)C2=O)CC1.
What is the InChIKey of 4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carbaldehyde?
The InChIKey is IRTJXHXBIVCVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O3/c16-11-1-3-12(4-2-11)19-14(21)9-13(15(19)22)18-7-5-17(10-20)6-8-18/h1-4,10,13H,5-9H2.
What are the key properties of 4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carbaldehyde?
4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carbaldehyde has a molecular weight of 366.22 g/mol, XLogP of 0.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carbaldehyde is sourced from PubChem (CID 648829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).