[bromo(phenyl)methyl] (2,5-dioxopyrrolidin-3-yl) carbonate

C12H10BrNO5 — CID 69079845

IUPAC[bromo(phenyl)methyl] (2,5-dioxopyrrolidin-3-yl) carbonate
SMILESO=C1CC(OC(=O)OC(Br)c2ccccc2)C(=O)N1
InChIInChI=1S/C12H10BrNO5/c13-10(7-4-2-1-3-5-7)19-12(17)18-8-6-9(15)14-11(8)16/h1-5,8,10H,6H2,(H,14,15,16)
InChIKeyUAGAHGRVEDPKSK-UHFFFAOYSA-N
MW328.12 g/mol
LogP1.65
Rot. Bonds3

About [bromo(phenyl)methyl] (2,5-dioxopyrrolidin-3-yl) carbonate

[bromo(phenyl)methyl] (2,5-dioxopyrrolidin-3-yl) carbonate (PubChem CID 69079845) has the molecular formula C12H10BrNO5 and a molecular weight of 328.12 g/mol. Its IUPAC name is [bromo(phenyl)methyl] (2,5-dioxopyrrolidin-3-yl) carbonate.

Molecular Properties

Compound Name[bromo(phenyl)methyl] (2,5-dioxopyrrolidin-3-yl) carbonate
PubChem CID69079845
Molecular FormulaC12H10BrNO5
Molecular Weight328.12 g/mol
Exact Mass326.97
IUPAC Name[bromo(phenyl)methyl] (2,5-dioxopyrrolidin-3-yl) carbonate
SMILESO=C1CC(OC(=O)OC(Br)c2ccccc2)C(=O)N1
InChIInChI=1S/C12H10BrNO5/c13-10(7-4-2-1-3-5-7)19-12(17)18-8-6-9(15)14-11(8)16/h1-5,8,10H,6H2,(H,14,15,16)
InChIKeyUAGAHGRVEDPKSK-UHFFFAOYSA-N
XLogP1.65
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.12
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [bromo(phenyl)methyl] (2,5-dioxopyrrolidin-3-yl) carbonate?
The IUPAC name of [bromo(phenyl)methyl] (2,5-dioxopyrrolidin-3-yl) carbonate (CID 69079845) is [bromo(phenyl)methyl] (2,5-dioxopyrrolidin-3-yl) carbonate.
What is the SMILES notation for [bromo(phenyl)methyl] (2,5-dioxopyrrolidin-3-yl) carbonate?
The canonical SMILES for [bromo(phenyl)methyl] (2,5-dioxopyrrolidin-3-yl) carbonate is O=C1CC(OC(=O)OC(Br)c2ccccc2)C(=O)N1.
What is the InChIKey of [bromo(phenyl)methyl] (2,5-dioxopyrrolidin-3-yl) carbonate?
The InChIKey is UAGAHGRVEDPKSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO5/c13-10(7-4-2-1-3-5-7)19-12(17)18-8-6-9(15)14-11(8)16/h1-5,8,10H,6H2,(H,14,15,16).
What are the key properties of [bromo(phenyl)methyl] (2,5-dioxopyrrolidin-3-yl) carbonate?
[bromo(phenyl)methyl] (2,5-dioxopyrrolidin-3-yl) carbonate has a molecular weight of 328.12 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [bromo(phenyl)methyl] (2,5-dioxopyrrolidin-3-yl) carbonate is sourced from PubChem (CID 69079845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).