3,4-dibromo-1-(2-iodoethyl)pyrrole-2,5-dione

C6H4Br2INO2 — CID 177240530

IUPAC3,4-dibromo-1-(2-iodoethyl)pyrrole-2,5-dione
SMILESO=C1C(Br)=C(Br)C(=O)N1CCI
InChIInChI=1S/C6H4Br2INO2/c7-3-4(8)6(12)10(2-1-9)5(3)11/h1-2H2
InChIKeyZORHDWIOIIBWMW-UHFFFAOYSA-N
MW408.82 g/mol
LogP1.79
Rot. Bonds2

About 3,4-dibromo-1-(2-iodoethyl)pyrrole-2,5-dione

3,4-dibromo-1-(2-iodoethyl)pyrrole-2,5-dione (PubChem CID 177240530) has the molecular formula C6H4Br2INO2 and a molecular weight of 408.82 g/mol. Its IUPAC name is 3,4-dibromo-1-(2-iodoethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3,4-dibromo-1-(2-iodoethyl)pyrrole-2,5-dione
PubChem CID177240530
Molecular FormulaC6H4Br2INO2
Molecular Weight408.82 g/mol
Exact Mass406.77
IUPAC Name3,4-dibromo-1-(2-iodoethyl)pyrrole-2,5-dione
SMILESO=C1C(Br)=C(Br)C(=O)N1CCI
InChIInChI=1S/C6H4Br2INO2/c7-3-4(8)6(12)10(2-1-9)5(3)11/h1-2H2
InChIKeyZORHDWIOIIBWMW-UHFFFAOYSA-N
XLogP1.79
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.82
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,4-dibromo-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 163216222
1-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3,4-dibromopyrrole-2,5-dione
CID 165429916
3,4-dibromo-1-(5,5-dimethyl-4-oxohexyl)pyrrole-2,5-dione
CID 161016321
3,4-dibromo-1-(2-oxopropyl)pyrrole-2,5-dione
CID 176693825
3-bromo-4-iodo-1-methylpyrrole-2,5-dione
CID 146438097
3,4-dibromo-1-[(4-methoxyphenyl)methyl]pyrrole-2,5-dione
CID 10761993
3,4-dibromo-1-[3-(2,2-dimethylbutoxy)-2,2-dimethylpropyl]pyrrole-2,5-dione
CID 170966410
[3-[(3,4-dibromo-2,5-dioxopyrrol-1-yl)methyl]phenyl]iodanium
CID 149068064
2-(3-iodopropyl)pyrrolo[3,4-c]pyridine-1,3-dione
CID 66584998
6-bromo-2-butyl-7-iodobenzo[de]isoquinoline-1,3-dione
CID 134941631
1-(3-bromopropyl)-3,4-dimethylpyrrole-2,5-dione
CID 146673829
5,6-dibromo-2-butylisoindole-1,3-dione
CID 167440985

Frequently Asked Questions

What is the IUPAC name of 3,4-dibromo-1-(2-iodoethyl)pyrrole-2,5-dione?
The IUPAC name of 3,4-dibromo-1-(2-iodoethyl)pyrrole-2,5-dione (CID 177240530) is 3,4-dibromo-1-(2-iodoethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3,4-dibromo-1-(2-iodoethyl)pyrrole-2,5-dione?
The canonical SMILES for 3,4-dibromo-1-(2-iodoethyl)pyrrole-2,5-dione is O=C1C(Br)=C(Br)C(=O)N1CCI.
What is the InChIKey of 3,4-dibromo-1-(2-iodoethyl)pyrrole-2,5-dione?
The InChIKey is ZORHDWIOIIBWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4Br2INO2/c7-3-4(8)6(12)10(2-1-9)5(3)11/h1-2H2.
What are the key properties of 3,4-dibromo-1-(2-iodoethyl)pyrrole-2,5-dione?
3,4-dibromo-1-(2-iodoethyl)pyrrole-2,5-dione has a molecular weight of 408.82 g/mol, XLogP of 1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibromo-1-(2-iodoethyl)pyrrole-2,5-dione is sourced from PubChem (CID 177240530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).