1-benzyl-3-bromopyrrole-2,5-dione

C11H8BrNO2 — CID 15628904

IUPAC1-benzyl-3-bromopyrrole-2,5-dione
SMILESO=C1C=C(Br)C(=O)N1Cc1ccccc1
InChIInChI=1S/C11H8BrNO2/c12-9-6-10(14)13(11(9)15)7-8-4-2-1-3-5-8/h1-6H,7H2
InChIKeyLLBVECSKMXUDOT-UHFFFAOYSA-N
MW266.09 g/mol
LogP1.83
Rot. Bonds2

About 1-benzyl-3-bromopyrrole-2,5-dione

1-benzyl-3-bromopyrrole-2,5-dione (PubChem CID 15628904) has the molecular formula C11H8BrNO2 and a molecular weight of 266.09 g/mol. Its IUPAC name is 1-benzyl-3-bromopyrrole-2,5-dione.

Molecular Properties

Compound Name1-benzyl-3-bromopyrrole-2,5-dione
PubChem CID15628904
Molecular FormulaC11H8BrNO2
Molecular Weight266.09 g/mol
Exact Mass264.97
IUPAC Name1-benzyl-3-bromopyrrole-2,5-dione
SMILESO=C1C=C(Br)C(=O)N1Cc1ccccc1
InChIInChI=1S/C11H8BrNO2/c12-9-6-10(14)13(11(9)15)7-8-4-2-1-3-5-8/h1-6H,7H2
InChIKeyLLBVECSKMXUDOT-UHFFFAOYSA-N
XLogP1.83
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.09
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-bromopyrrole-2,5-dione?
The IUPAC name of 1-benzyl-3-bromopyrrole-2,5-dione (CID 15628904) is 1-benzyl-3-bromopyrrole-2,5-dione.
What is the SMILES notation for 1-benzyl-3-bromopyrrole-2,5-dione?
The canonical SMILES for 1-benzyl-3-bromopyrrole-2,5-dione is O=C1C=C(Br)C(=O)N1Cc1ccccc1.
What is the InChIKey of 1-benzyl-3-bromopyrrole-2,5-dione?
The InChIKey is LLBVECSKMXUDOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrNO2/c12-9-6-10(14)13(11(9)15)7-8-4-2-1-3-5-8/h1-6H,7H2.
What are the key properties of 1-benzyl-3-bromopyrrole-2,5-dione?
1-benzyl-3-bromopyrrole-2,5-dione has a molecular weight of 266.09 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-bromopyrrole-2,5-dione is sourced from PubChem (CID 15628904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).