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

C6H5Br2NO3 — CID 163216222

IUPAC3,4-dibromo-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESO=C1C(Br)=C(Br)C(=O)N1CCO
InChIInChI=1S/C6H5Br2NO3/c7-3-4(8)6(12)9(1-2-10)5(3)11/h10H,1-2H2
InChIKeySHMAPJGQNVSCFN-UHFFFAOYSA-N
MW298.92 g/mol
LogP0.35
Rot. Bonds2

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

3,4-dibromo-1-(2-hydroxyethyl)pyrrole-2,5-dione (PubChem CID 163216222) has the molecular formula C6H5Br2NO3 and a molecular weight of 298.92 g/mol. Its IUPAC name is 3,4-dibromo-1-(2-hydroxyethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3,4-dibromo-1-(2-hydroxyethyl)pyrrole-2,5-dione
PubChem CID163216222
Molecular FormulaC6H5Br2NO3
Molecular Weight298.92 g/mol
Exact Mass296.86
IUPAC Name3,4-dibromo-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESO=C1C(Br)=C(Br)C(=O)N1CCO
InChIInChI=1S/C6H5Br2NO3/c7-3-4(8)6(12)9(1-2-10)5(3)11/h10H,1-2H2
InChIKeySHMAPJGQNVSCFN-UHFFFAOYSA-N
XLogP0.35
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.92
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,4-dibromo-1-(2-iodoethyl)pyrrole-2,5-dione
CID 177240530
1-ethyl-3-(2-hydroxyethyl)imidazolidine-2,4,5-trione
CID 126988687
1-(2-hydroxyethyl)imidazolidine-2,4,5-trione
CID 45088579
3,4-dibromo-1-(2-oxopropyl)pyrrole-2,5-dione
CID 176693825
3,4-dibromo-1-(5,5-dimethyl-4-oxohexyl)pyrrole-2,5-dione
CID 161016321
1-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3,4-dibromopyrrole-2,5-dione
CID 165429916
benzene-1,3,5-triol;2-(2-hydroxyethyl)isoindole-1,3-dione
CID 139145891
7-bromo-1-(2-hydroxyethyl)indole-2,3-dione
CID 61357109
(3aR,7aR)-2-(2-hydroxyethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98050631
5-chloro-2-(2-hydroxyethyl)isoindole-1,3-dione
CID 13321636
3-(2-hydroxyethyl)-4-methylidene-3-azabicyclo[3.1.0]hexan-2-one
CID 145133136
18-(2-hydroxyethyl)-7-oxa-18-azaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 13107305

Frequently Asked Questions

What is the IUPAC name of 3,4-dibromo-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The IUPAC name of 3,4-dibromo-1-(2-hydroxyethyl)pyrrole-2,5-dione (CID 163216222) is 3,4-dibromo-1-(2-hydroxyethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3,4-dibromo-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The canonical SMILES for 3,4-dibromo-1-(2-hydroxyethyl)pyrrole-2,5-dione is O=C1C(Br)=C(Br)C(=O)N1CCO.
What is the InChIKey of 3,4-dibromo-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The InChIKey is SHMAPJGQNVSCFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5Br2NO3/c7-3-4(8)6(12)9(1-2-10)5(3)11/h10H,1-2H2.
What are the key properties of 3,4-dibromo-1-(2-hydroxyethyl)pyrrole-2,5-dione?
3,4-dibromo-1-(2-hydroxyethyl)pyrrole-2,5-dione has a molecular weight of 298.92 g/mol, XLogP of 0.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibromo-1-(2-hydroxyethyl)pyrrole-2,5-dione is sourced from PubChem (CID 163216222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).