3-bromo-4-iodo-1-methylpyrrole-2,5-dione

C5H3BrINO2 — CID 146438097

IUPAC3-bromo-4-iodo-1-methylpyrrole-2,5-dione
SMILESCN1C(=O)C(Br)=C(I)C1=O
InChIInChI=1S/C5H3BrINO2/c1-8-4(9)2(6)3(7)5(8)10/h1H3
InChIKeyCMAPABXFGJHADF-UHFFFAOYSA-N
MW315.89 g/mol
LogP1.03
Rot. Bonds

About 3-bromo-4-iodo-1-methylpyrrole-2,5-dione

3-bromo-4-iodo-1-methylpyrrole-2,5-dione (PubChem CID 146438097) has the molecular formula C5H3BrINO2 and a molecular weight of 315.89 g/mol. Its IUPAC name is 3-bromo-4-iodo-1-methylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-bromo-4-iodo-1-methylpyrrole-2,5-dione
PubChem CID146438097
Molecular FormulaC5H3BrINO2
Molecular Weight315.89 g/mol
Exact Mass314.84
IUPAC Name3-bromo-4-iodo-1-methylpyrrole-2,5-dione
SMILESCN1C(=O)C(Br)=C(I)C1=O
InChIInChI=1S/C5H3BrINO2/c1-8-4(9)2(6)3(7)5(8)10/h1H3
InChIKeyCMAPABXFGJHADF-UHFFFAOYSA-N
XLogP1.03
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.89
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-iodo-1-methylpyrrole-2,5-dione?
The IUPAC name of 3-bromo-4-iodo-1-methylpyrrole-2,5-dione (CID 146438097) is 3-bromo-4-iodo-1-methylpyrrole-2,5-dione.
What is the SMILES notation for 3-bromo-4-iodo-1-methylpyrrole-2,5-dione?
The canonical SMILES for 3-bromo-4-iodo-1-methylpyrrole-2,5-dione is CN1C(=O)C(Br)=C(I)C1=O.
What is the InChIKey of 3-bromo-4-iodo-1-methylpyrrole-2,5-dione?
The InChIKey is CMAPABXFGJHADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3BrINO2/c1-8-4(9)2(6)3(7)5(8)10/h1H3.
What are the key properties of 3-bromo-4-iodo-1-methylpyrrole-2,5-dione?
3-bromo-4-iodo-1-methylpyrrole-2,5-dione has a molecular weight of 315.89 g/mol, XLogP of 1.03, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-iodo-1-methylpyrrole-2,5-dione is sourced from PubChem (CID 146438097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).