benzyl (3-bromo-2,5-dioxopyrrolidin-3-yl) carbonate

C12H10BrNO5 — CID 69079844

IUPACbenzyl (3-bromo-2,5-dioxopyrrolidin-3-yl) carbonate
SMILESO=C1CC(Br)(OC(=O)OCc2ccccc2)C(=O)N1
InChIInChI=1S/C12H10BrNO5/c13-12(6-9(15)14-10(12)16)19-11(17)18-7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,14,15,16)
InChIKeyUYRSLIRGGACFTK-UHFFFAOYSA-N
MW328.12 g/mol
LogP1.48
Rot. Bonds3

About benzyl (3-bromo-2,5-dioxopyrrolidin-3-yl) carbonate

benzyl (3-bromo-2,5-dioxopyrrolidin-3-yl) carbonate (PubChem CID 69079844) has the molecular formula C12H10BrNO5 and a molecular weight of 328.12 g/mol. Its IUPAC name is benzyl (3-bromo-2,5-dioxopyrrolidin-3-yl) carbonate.

Molecular Properties

Compound Namebenzyl (3-bromo-2,5-dioxopyrrolidin-3-yl) carbonate
PubChem CID69079844
Molecular FormulaC12H10BrNO5
Molecular Weight328.12 g/mol
Exact Mass326.97
IUPAC Namebenzyl (3-bromo-2,5-dioxopyrrolidin-3-yl) carbonate
SMILESO=C1CC(Br)(OC(=O)OCc2ccccc2)C(=O)N1
InChIInChI=1S/C12H10BrNO5/c13-12(6-9(15)14-10(12)16)19-11(17)18-7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,14,15,16)
InChIKeyUYRSLIRGGACFTK-UHFFFAOYSA-N
XLogP1.48
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 ≤ 51.48
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 benzyl (3-bromo-2,5-dioxopyrrolidin-3-yl) carbonate?
The IUPAC name of benzyl (3-bromo-2,5-dioxopyrrolidin-3-yl) carbonate (CID 69079844) is benzyl (3-bromo-2,5-dioxopyrrolidin-3-yl) carbonate.
What is the SMILES notation for benzyl (3-bromo-2,5-dioxopyrrolidin-3-yl) carbonate?
The canonical SMILES for benzyl (3-bromo-2,5-dioxopyrrolidin-3-yl) carbonate is O=C1CC(Br)(OC(=O)OCc2ccccc2)C(=O)N1.
What is the InChIKey of benzyl (3-bromo-2,5-dioxopyrrolidin-3-yl) carbonate?
The InChIKey is UYRSLIRGGACFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO5/c13-12(6-9(15)14-10(12)16)19-11(17)18-7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,14,15,16).
What are the key properties of benzyl (3-bromo-2,5-dioxopyrrolidin-3-yl) carbonate?
benzyl (3-bromo-2,5-dioxopyrrolidin-3-yl) carbonate has a molecular weight of 328.12 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3-bromo-2,5-dioxopyrrolidin-3-yl) carbonate is sourced from PubChem (CID 69079844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).