(2-bromophenyl)methyl (2,5-dioxopyrrolidin-3-yl) carbonate

C12H10BrNO5 — CID 91620193

IUPAC(2-bromophenyl)methyl (2,5-dioxopyrrolidin-3-yl) carbonate
SMILESO=C1CC(OC(=O)OCc2ccccc2Br)C(=O)N1
InChIInChI=1S/C12H10BrNO5/c13-8-4-2-1-3-7(8)6-18-12(17)19-9-5-10(15)14-11(9)16/h1-4,9H,5-6H2,(H,14,15,16)
InChIKeyITJZGFNTDCMKMW-UHFFFAOYSA-N
MW328.12 g/mol
LogP1.52
Rot. Bonds3

About (2-bromophenyl)methyl (2,5-dioxopyrrolidin-3-yl) carbonate

(2-bromophenyl)methyl (2,5-dioxopyrrolidin-3-yl) carbonate (PubChem CID 91620193) has the molecular formula C12H10BrNO5 and a molecular weight of 328.12 g/mol. Its IUPAC name is (2-bromophenyl)methyl (2,5-dioxopyrrolidin-3-yl) carbonate.

Molecular Properties

Compound Name(2-bromophenyl)methyl (2,5-dioxopyrrolidin-3-yl) carbonate
PubChem CID91620193
Molecular FormulaC12H10BrNO5
Molecular Weight328.12 g/mol
Exact Mass326.97
IUPAC Name(2-bromophenyl)methyl (2,5-dioxopyrrolidin-3-yl) carbonate
SMILESO=C1CC(OC(=O)OCc2ccccc2Br)C(=O)N1
InChIInChI=1S/C12H10BrNO5/c13-8-4-2-1-3-7(8)6-18-12(17)19-9-5-10(15)14-11(9)16/h1-4,9H,5-6H2,(H,14,15,16)
InChIKeyITJZGFNTDCMKMW-UHFFFAOYSA-N
XLogP1.52
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 ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2-bromophenyl)methyl (2,5-dioxopyrrolidin-3-yl) carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl)methyl (2,5-dioxopyrrolidin-3-yl) carbonate?
The IUPAC name of (2-bromophenyl)methyl (2,5-dioxopyrrolidin-3-yl) carbonate (CID 91620193) is (2-bromophenyl)methyl (2,5-dioxopyrrolidin-3-yl) carbonate.
What is the SMILES notation for (2-bromophenyl)methyl (2,5-dioxopyrrolidin-3-yl) carbonate?
The canonical SMILES for (2-bromophenyl)methyl (2,5-dioxopyrrolidin-3-yl) carbonate is O=C1CC(OC(=O)OCc2ccccc2Br)C(=O)N1.
What is the InChIKey of (2-bromophenyl)methyl (2,5-dioxopyrrolidin-3-yl) carbonate?
The InChIKey is ITJZGFNTDCMKMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO5/c13-8-4-2-1-3-7(8)6-18-12(17)19-9-5-10(15)14-11(9)16/h1-4,9H,5-6H2,(H,14,15,16).
What are the key properties of (2-bromophenyl)methyl (2,5-dioxopyrrolidin-3-yl) carbonate?
(2-bromophenyl)methyl (2,5-dioxopyrrolidin-3-yl) carbonate has a molecular weight of 328.12 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl)methyl (2,5-dioxopyrrolidin-3-yl) carbonate is sourced from PubChem (CID 91620193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).