3-bromopyrrole-2,5-dione;hydrate

C4H4BrNO3 — CID 174708089

IUPAC3-bromopyrrole-2,5-dione;hydrate
SMILESO.O=C1C=C(Br)C(=O)N1
InChIInChI=1S/C4H2BrNO2.H2O/c5-2-1-3(7)6-4(2)8;/h1H,(H,6,7,8);1H2
InChIKeyPLUIFAYLOXNGJA-UHFFFAOYSA-N
MW193.98 g/mol
LogP-0.90
Rot. Bonds

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

3-bromopyrrole-2,5-dione;hydrate (PubChem CID 174708089) has the molecular formula C4H4BrNO3 and a molecular weight of 193.98 g/mol. Its IUPAC name is 3-bromopyrrole-2,5-dione;hydrate.

Molecular Properties

Compound Name3-bromopyrrole-2,5-dione;hydrate
PubChem CID174708089
Molecular FormulaC4H4BrNO3
Molecular Weight193.98 g/mol
Exact Mass192.94
IUPAC Name3-bromopyrrole-2,5-dione;hydrate
SMILESO.O=C1C=C(Br)C(=O)N1
InChIInChI=1S/C4H2BrNO2.H2O/c5-2-1-3(7)6-4(2)8;/h1H,(H,6,7,8);1H2
InChIKeyPLUIFAYLOXNGJA-UHFFFAOYSA-N
XLogP-0.90
TPSA77.67 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.98
LogP ≤ 5-0.90
H-Bond Donors ≤ 51
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 3-bromopyrrole-2,5-dione;hydrate?
The IUPAC name of 3-bromopyrrole-2,5-dione;hydrate (CID 174708089) is 3-bromopyrrole-2,5-dione;hydrate.
What is the SMILES notation for 3-bromopyrrole-2,5-dione;hydrate?
The canonical SMILES for 3-bromopyrrole-2,5-dione;hydrate is O.O=C1C=C(Br)C(=O)N1.
What is the InChIKey of 3-bromopyrrole-2,5-dione;hydrate?
The InChIKey is PLUIFAYLOXNGJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2BrNO2.H2O/c5-2-1-3(7)6-4(2)8;/h1H,(H,6,7,8);1H2.
What are the key properties of 3-bromopyrrole-2,5-dione;hydrate?
3-bromopyrrole-2,5-dione;hydrate has a molecular weight of 193.98 g/mol, XLogP of -0.90, 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;hydrate is sourced from PubChem (CID 174708089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).