3-bromopyrrole-2,5-dione

C4H2BrNO2 — CID 11819550

IUPAC3-bromopyrrole-2,5-dione
SMILESO=C1C=C(Br)C(=O)N1
InChIInChI=1S/C4H2BrNO2/c5-2-1-3(7)6-4(2)8/h1H,(H,6,7,8)
InChIKeyQBLRHWLVSHLMSP-UHFFFAOYSA-N
MW175.97 g/mol
LogP-0.08
Rot. Bonds

About 3-bromopyrrole-2,5-dione

3-bromopyrrole-2,5-dione (PubChem CID 11819550) has the molecular formula C4H2BrNO2 and a molecular weight of 175.97 g/mol. Its IUPAC name is 3-bromopyrrole-2,5-dione.

Molecular Properties

Compound Name3-bromopyrrole-2,5-dione
PubChem CID11819550
Molecular FormulaC4H2BrNO2
Molecular Weight175.97 g/mol
Exact Mass174.93
IUPAC Name3-bromopyrrole-2,5-dione
SMILESO=C1C=C(Br)C(=O)N1
InChIInChI=1S/C4H2BrNO2/c5-2-1-3(7)6-4(2)8/h1H,(H,6,7,8)
InChIKeyQBLRHWLVSHLMSP-UHFFFAOYSA-N
XLogP-0.08
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.97
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Maleimide
CID 10935
(1-~2~H)-1H-Pyrrole-2,5-dione
CID 13000228
1,3-Dibromopyrrole-2,5-dione
CID 23617385
1-Tritiopyrrole-2,5-dione
CID 59061537
3-Tritiopyrrole-2,5-dione
CID 91559909
(2,5-Dioxopyrrol-3-yl)astatine
CID 139699949
Pyrrole-2,5-dione;hydrobromide
CID 142305821
3-Bromopyrrole-2,5-dione;pyrrole-2,5-dione
CID 159445664
3H-pyrrol-3-ide-2,5-dione;rubidium(1+)
CID 164539307
CID 173783332
CID 173783332
3-Bromopyrrole-2,5-dione;hydrate
CID 174708089
3H-pyrrol-3-ide-2,5-dione;terbium
CID 175760197

Frequently Asked Questions

What is the IUPAC name of 3-bromopyrrole-2,5-dione?
The IUPAC name of 3-bromopyrrole-2,5-dione (CID 11819550) is 3-bromopyrrole-2,5-dione.
What is the SMILES notation for 3-bromopyrrole-2,5-dione?
The canonical SMILES for 3-bromopyrrole-2,5-dione is O=C1C=C(Br)C(=O)N1.
What is the InChIKey of 3-bromopyrrole-2,5-dione?
The InChIKey is QBLRHWLVSHLMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2BrNO2/c5-2-1-3(7)6-4(2)8/h1H,(H,6,7,8).
What are the key properties of 3-bromopyrrole-2,5-dione?
3-bromopyrrole-2,5-dione has a molecular weight of 175.97 g/mol, XLogP of -0.08, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromopyrrole-2,5-dione is sourced from PubChem (CID 11819550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).