5-bromo-2-(4-bromo-3-oxobutan-2-yl)isoindole-1,3-dione

C12H9Br2NO3 — CID 174666403

IUPAC5-bromo-2-(4-bromo-3-oxobutan-2-yl)isoindole-1,3-dione
SMILESCC(C(=O)CBr)N1C(=O)c2ccc(Br)cc2C1=O
InChIInChI=1S/C12H9Br2NO3/c1-6(10(16)5-13)15-11(17)8-3-2-7(14)4-9(8)12(15)18/h2-4,6H,5H2,1H3
InChIKeyDZOHJXJNOZZNPK-UHFFFAOYSA-N
MW375.02 g/mol
LogP2.40
Rot. Bonds3

About 5-bromo-2-(4-bromo-3-oxobutan-2-yl)isoindole-1,3-dione

5-bromo-2-(4-bromo-3-oxobutan-2-yl)isoindole-1,3-dione (PubChem CID 174666403) has the molecular formula C12H9Br2NO3 and a molecular weight of 375.02 g/mol. Its IUPAC name is 5-bromo-2-(4-bromo-3-oxobutan-2-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-bromo-2-(4-bromo-3-oxobutan-2-yl)isoindole-1,3-dione
PubChem CID174666403
Molecular FormulaC12H9Br2NO3
Molecular Weight375.02 g/mol
Exact Mass372.89
IUPAC Name5-bromo-2-(4-bromo-3-oxobutan-2-yl)isoindole-1,3-dione
SMILESCC(C(=O)CBr)N1C(=O)c2ccc(Br)cc2C1=O
InChIInChI=1S/C12H9Br2NO3/c1-6(10(16)5-13)15-11(17)8-3-2-7(14)4-9(8)12(15)18/h2-4,6H,5H2,1H3
InChIKeyDZOHJXJNOZZNPK-UHFFFAOYSA-N
XLogP2.40
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.02
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-(4-hydroxy-3-methylbutan-2-yl)isoindole-1,3-dione
CID 113484928
sodium 2-(5-bromo-1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 19205608
(2R)-2-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(dicyclopropylmethyl)propanamide
CID 94614584
5-bromo-2-(1-hydroxybutan-2-yl)isoindole-1,3-dione
CID 61208289
methyl 2-(5-bromo-1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 67305870
2-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[2-(4-chlorophenyl)-2-hydroxyethyl]propanamide
CID 112818214
2-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(3-piperidin-1-ylpropyl)propanamide
CID 112809978
2-(5-bromo-1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoic acid
CID 43345950
5-bromo-2-(2-oxopropyl)isoindole-1,3-dione
CID 71186577
5-bromo-2-(1-hydroxy-4,4-dimethylpentan-3-yl)isoindole-1,3-dione
CID 106353617
2-(5-bromo-1,3-dioxoisoindol-2-yl)-5-methoxypentanoic acid
CID 81086365
sodium 2-(5-bromo-1,3-dioxoisoindol-2-yl)acetate
CID 19205606

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(4-bromo-3-oxobutan-2-yl)isoindole-1,3-dione?
The IUPAC name of 5-bromo-2-(4-bromo-3-oxobutan-2-yl)isoindole-1,3-dione (CID 174666403) is 5-bromo-2-(4-bromo-3-oxobutan-2-yl)isoindole-1,3-dione.
What is the SMILES notation for 5-bromo-2-(4-bromo-3-oxobutan-2-yl)isoindole-1,3-dione?
The canonical SMILES for 5-bromo-2-(4-bromo-3-oxobutan-2-yl)isoindole-1,3-dione is CC(C(=O)CBr)N1C(=O)c2ccc(Br)cc2C1=O.
What is the InChIKey of 5-bromo-2-(4-bromo-3-oxobutan-2-yl)isoindole-1,3-dione?
The InChIKey is DZOHJXJNOZZNPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Br2NO3/c1-6(10(16)5-13)15-11(17)8-3-2-7(14)4-9(8)12(15)18/h2-4,6H,5H2,1H3.
What are the key properties of 5-bromo-2-(4-bromo-3-oxobutan-2-yl)isoindole-1,3-dione?
5-bromo-2-(4-bromo-3-oxobutan-2-yl)isoindole-1,3-dione has a molecular weight of 375.02 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(4-bromo-3-oxobutan-2-yl)isoindole-1,3-dione is sourced from PubChem (CID 174666403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).