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

C7H5Br2NO3 — CID 176693825

IUPAC3,4-dibromo-1-(2-oxopropyl)pyrrole-2,5-dione
SMILESCC(=O)CN1C(=O)C(Br)=C(Br)C1=O
InChIInChI=1S/C7H5Br2NO3/c1-3(11)2-10-6(12)4(8)5(9)7(10)13/h2H2,1H3
InChIKeyKVKRWCVTSVVSDC-UHFFFAOYSA-N
MW310.93 g/mol
LogP0.95
Rot. Bonds2

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

3,4-dibromo-1-(2-oxopropyl)pyrrole-2,5-dione (PubChem CID 176693825) has the molecular formula C7H5Br2NO3 and a molecular weight of 310.93 g/mol. Its IUPAC name is 3,4-dibromo-1-(2-oxopropyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3,4-dibromo-1-(2-oxopropyl)pyrrole-2,5-dione
PubChem CID176693825
Molecular FormulaC7H5Br2NO3
Molecular Weight310.93 g/mol
Exact Mass308.86
IUPAC Name3,4-dibromo-1-(2-oxopropyl)pyrrole-2,5-dione
SMILESCC(=O)CN1C(=O)C(Br)=C(Br)C1=O
InChIInChI=1S/C7H5Br2NO3/c1-3(11)2-10-6(12)4(8)5(9)7(10)13/h2H2,1H3
InChIKeyKVKRWCVTSVVSDC-UHFFFAOYSA-N
XLogP0.95
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.93
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-dibromo-1-(2-oxopropyl)pyrrole-2,5-dione?
The IUPAC name of 3,4-dibromo-1-(2-oxopropyl)pyrrole-2,5-dione (CID 176693825) is 3,4-dibromo-1-(2-oxopropyl)pyrrole-2,5-dione.
What is the SMILES notation for 3,4-dibromo-1-(2-oxopropyl)pyrrole-2,5-dione?
The canonical SMILES for 3,4-dibromo-1-(2-oxopropyl)pyrrole-2,5-dione is CC(=O)CN1C(=O)C(Br)=C(Br)C1=O.
What is the InChIKey of 3,4-dibromo-1-(2-oxopropyl)pyrrole-2,5-dione?
The InChIKey is KVKRWCVTSVVSDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5Br2NO3/c1-3(11)2-10-6(12)4(8)5(9)7(10)13/h2H2,1H3.
What are the key properties of 3,4-dibromo-1-(2-oxopropyl)pyrrole-2,5-dione?
3,4-dibromo-1-(2-oxopropyl)pyrrole-2,5-dione has a molecular weight of 310.93 g/mol, XLogP of 0.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibromo-1-(2-oxopropyl)pyrrole-2,5-dione is sourced from PubChem (CID 176693825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).