3-bromopyrrole-2,5-dione;pyrrole-2,5-dione

C8H5BrN2O4 — CID 159445664

IUPAC3-bromopyrrole-2,5-dione;pyrrole-2,5-dione
SMILESO=C1C=C(Br)C(=O)N1.O=C1C=CC(=O)N1
InChIInChI=1S/C4H2BrNO2.C4H3NO2/c5-2-1-3(7)6-4(2)8;6-3-1-2-4(7)5-3/h1H,(H,6,7,8);1-2H,(H,5,6,7)
InChIKeyLSSOWSHXFJUVPM-UHFFFAOYSA-N
MW273.04 g/mol
LogP-0.88
Rot. Bonds

About 3-bromopyrrole-2,5-dione;pyrrole-2,5-dione

3-bromopyrrole-2,5-dione;pyrrole-2,5-dione (PubChem CID 159445664) has the molecular formula C8H5BrN2O4 and a molecular weight of 273.04 g/mol. Its IUPAC name is 3-bromopyrrole-2,5-dione;pyrrole-2,5-dione.

Molecular Properties

Compound Name3-bromopyrrole-2,5-dione;pyrrole-2,5-dione
PubChem CID159445664
Molecular FormulaC8H5BrN2O4
Molecular Weight273.04 g/mol
Exact Mass271.94
IUPAC Name3-bromopyrrole-2,5-dione;pyrrole-2,5-dione
SMILESO=C1C=C(Br)C(=O)N1.O=C1C=CC(=O)N1
InChIInChI=1S/C4H2BrNO2.C4H3NO2/c5-2-1-3(7)6-4(2)8;6-3-1-2-4(7)5-3/h1H,(H,6,7,8);1-2H,(H,5,6,7)
InChIKeyLSSOWSHXFJUVPM-UHFFFAOYSA-N
XLogP-0.88
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.04
LogP ≤ 5-0.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromopyrrole-2,5-dione;pyrrole-2,5-dione?
The IUPAC name of 3-bromopyrrole-2,5-dione;pyrrole-2,5-dione (CID 159445664) is 3-bromopyrrole-2,5-dione;pyrrole-2,5-dione.
What is the SMILES notation for 3-bromopyrrole-2,5-dione;pyrrole-2,5-dione?
The canonical SMILES for 3-bromopyrrole-2,5-dione;pyrrole-2,5-dione is O=C1C=C(Br)C(=O)N1.O=C1C=CC(=O)N1.
What is the InChIKey of 3-bromopyrrole-2,5-dione;pyrrole-2,5-dione?
The InChIKey is LSSOWSHXFJUVPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2BrNO2.C4H3NO2/c5-2-1-3(7)6-4(2)8;6-3-1-2-4(7)5-3/h1H,(H,6,7,8);1-2H,(H,5,6,7).
What are the key properties of 3-bromopyrrole-2,5-dione;pyrrole-2,5-dione?
3-bromopyrrole-2,5-dione;pyrrole-2,5-dione has a molecular weight of 273.04 g/mol, XLogP of -0.88, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromopyrrole-2,5-dione;pyrrole-2,5-dione is sourced from PubChem (CID 159445664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).