[2-(4-bromophenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetate

C19H16BrNO5 — CID 2925794

IUPAC[2-(4-bromophenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetate
SMILESO=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)OCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H16BrNO5/c20-13-5-3-10(4-6-13)14(22)9-26-15(23)8-21-18(24)16-11-1-2-12(7-11)17(16)19(21)25/h1-6,11-12,16-17H,7-9H2
InChIKeyJYKUGGCJZPTERA-UHFFFAOYSA-N
MW418.24 g/mol
LogP1.98
Rot. Bonds5

About [2-(4-bromophenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetate

[2-(4-bromophenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetate (PubChem CID 2925794) has the molecular formula C19H16BrNO5 and a molecular weight of 418.24 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetate
PubChem CID2925794
Molecular FormulaC19H16BrNO5
Molecular Weight418.24 g/mol
Exact Mass417.02
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetate
SMILESO=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)OCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H16BrNO5/c20-13-5-3-10(4-6-13)14(22)9-26-15(23)8-21-18(24)16-11-1-2-12(7-11)17(16)19(21)25/h1-6,11-12,16-17H,7-9H2
InChIKeyJYKUGGCJZPTERA-UHFFFAOYSA-N
XLogP1.98
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.24
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetate?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetate (CID 2925794) is [2-(4-bromophenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetate.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetate?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetate is O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)OCC(=O)c1ccc(Br)cc1.
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetate?
The InChIKey is JYKUGGCJZPTERA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrNO5/c20-13-5-3-10(4-6-13)14(22)9-26-15(23)8-21-18(24)16-11-1-2-12(7-11)17(16)19(21)25/h1-6,11-12,16-17H,7-9H2.
What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetate?
[2-(4-bromophenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetate has a molecular weight of 418.24 g/mol, XLogP of 1.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetate is sourced from PubChem (CID 2925794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).