1-benzyl-3,4-dibromopyrrole-2,5-dione

C11H7Br2NO2 — CID 3457221

IUPAC1-benzyl-3,4-dibromopyrrole-2,5-dione
SMILESO=C1C(Br)=C(Br)C(=O)N1Cc1ccccc1
InChIInChI=1S/C11H7Br2NO2/c12-8-9(13)11(16)14(10(8)15)6-7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyDZYLZHRCCNTQCS-UHFFFAOYSA-N
MW344.99 g/mol
LogP2.56
Rot. Bonds2

About 1-benzyl-3,4-dibromopyrrole-2,5-dione

1-benzyl-3,4-dibromopyrrole-2,5-dione (PubChem CID 3457221) has the molecular formula C11H7Br2NO2 and a molecular weight of 344.99 g/mol. Its IUPAC name is 1-benzyl-3,4-dibromopyrrole-2,5-dione.

Molecular Properties

Compound Name1-benzyl-3,4-dibromopyrrole-2,5-dione
PubChem CID3457221
Molecular FormulaC11H7Br2NO2
Molecular Weight344.99 g/mol
Exact Mass342.88
IUPAC Name1-benzyl-3,4-dibromopyrrole-2,5-dione
SMILESO=C1C(Br)=C(Br)C(=O)N1Cc1ccccc1
InChIInChI=1S/C11H7Br2NO2/c12-8-9(13)11(16)14(10(8)15)6-7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyDZYLZHRCCNTQCS-UHFFFAOYSA-N
XLogP2.56
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.99
LogP ≤ 52.56
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-3,4-dibromopyrrole-2,5-dione?
The IUPAC name of 1-benzyl-3,4-dibromopyrrole-2,5-dione (CID 3457221) is 1-benzyl-3,4-dibromopyrrole-2,5-dione.
What is the SMILES notation for 1-benzyl-3,4-dibromopyrrole-2,5-dione?
The canonical SMILES for 1-benzyl-3,4-dibromopyrrole-2,5-dione is O=C1C(Br)=C(Br)C(=O)N1Cc1ccccc1.
What is the InChIKey of 1-benzyl-3,4-dibromopyrrole-2,5-dione?
The InChIKey is DZYLZHRCCNTQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7Br2NO2/c12-8-9(13)11(16)14(10(8)15)6-7-4-2-1-3-5-7/h1-5H,6H2.
What are the key properties of 1-benzyl-3,4-dibromopyrrole-2,5-dione?
1-benzyl-3,4-dibromopyrrole-2,5-dione has a molecular weight of 344.99 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3,4-dibromopyrrole-2,5-dione is sourced from PubChem (CID 3457221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).