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

C12H15Br2NO3 — CID 161016321

IUPAC3,4-dibromo-1-(5,5-dimethyl-4-oxohexyl)pyrrole-2,5-dione
SMILESCC(C)(C)C(=O)CCCN1C(=O)C(Br)=C(Br)C1=O
InChIInChI=1S/C12H15Br2NO3/c1-12(2,3)7(16)5-4-6-15-10(17)8(13)9(14)11(15)18/h4-6H2,1-3H3
InChIKeyYALAGBIPZZWRDX-UHFFFAOYSA-N
MW381.06 g/mol
LogP2.75
Rot. Bonds4

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

3,4-dibromo-1-(5,5-dimethyl-4-oxohexyl)pyrrole-2,5-dione (PubChem CID 161016321) has the molecular formula C12H15Br2NO3 and a molecular weight of 381.06 g/mol. Its IUPAC name is 3,4-dibromo-1-(5,5-dimethyl-4-oxohexyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3,4-dibromo-1-(5,5-dimethyl-4-oxohexyl)pyrrole-2,5-dione
PubChem CID161016321
Molecular FormulaC12H15Br2NO3
Molecular Weight381.06 g/mol
Exact Mass378.94
IUPAC Name3,4-dibromo-1-(5,5-dimethyl-4-oxohexyl)pyrrole-2,5-dione
SMILESCC(C)(C)C(=O)CCCN1C(=O)C(Br)=C(Br)C1=O
InChIInChI=1S/C12H15Br2NO3/c1-12(2,3)7(16)5-4-6-15-10(17)8(13)9(14)11(15)18/h4-6H2,1-3H3
InChIKeyYALAGBIPZZWRDX-UHFFFAOYSA-N
XLogP2.75
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.06
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(5,5-dimethyl-4-oxohexyl)-3-methylsulfanylpyrrolidine-2,5-dione
CID 176767222
3,4-dibromo-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 163216222
tert-butyl 3-[2-[2-[2-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 123132050
1-(6,6-dimethyl-5-oxoheptyl)-3-propan-2-ylpyrrolidine-2,5-dione
CID 146228600
2-(6,6-dimethyl-5,7-dioxononyl)isoindole-1,3-dione
CID 167549198
3,4-dibromo-1-(2-oxopropyl)pyrrole-2,5-dione
CID 176693825
3,4-dibromo-1-(2-iodoethyl)pyrrole-2,5-dione
CID 177240530
methyl 4-[3-(4-methoxy-4-oxobutyl)-2,4,5-trioxoimidazolidin-1-yl]butanoate
CID 21312566
acetic acid;6-aminohexanoic acid;deuterium monohydride;6-(3,4-dibromo-2,5-dioxopyrrol-1-yl)hexanoic acid;3,4-dibromofuran-2,5-dione
CID 160502704
6-(5,5-dimethyl-4-oxohexoxy)-2,2-dimethylhexan-3-one
CID 148963643
2,2,14,14-tetramethylpentadecane-3,11-dione
CID 162694763
3,4-bis(methylsulfanyl)-1-(4-oxohexyl)pyrrole-2,5-dione
CID 174154391

Frequently Asked Questions

What is the IUPAC name of 3,4-dibromo-1-(5,5-dimethyl-4-oxohexyl)pyrrole-2,5-dione?
The IUPAC name of 3,4-dibromo-1-(5,5-dimethyl-4-oxohexyl)pyrrole-2,5-dione (CID 161016321) is 3,4-dibromo-1-(5,5-dimethyl-4-oxohexyl)pyrrole-2,5-dione.
What is the SMILES notation for 3,4-dibromo-1-(5,5-dimethyl-4-oxohexyl)pyrrole-2,5-dione?
The canonical SMILES for 3,4-dibromo-1-(5,5-dimethyl-4-oxohexyl)pyrrole-2,5-dione is CC(C)(C)C(=O)CCCN1C(=O)C(Br)=C(Br)C1=O.
What is the InChIKey of 3,4-dibromo-1-(5,5-dimethyl-4-oxohexyl)pyrrole-2,5-dione?
The InChIKey is YALAGBIPZZWRDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Br2NO3/c1-12(2,3)7(16)5-4-6-15-10(17)8(13)9(14)11(15)18/h4-6H2,1-3H3.
What are the key properties of 3,4-dibromo-1-(5,5-dimethyl-4-oxohexyl)pyrrole-2,5-dione?
3,4-dibromo-1-(5,5-dimethyl-4-oxohexyl)pyrrole-2,5-dione has a molecular weight of 381.06 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibromo-1-(5,5-dimethyl-4-oxohexyl)pyrrole-2,5-dione is sourced from PubChem (CID 161016321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).