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

C13H14BrNO3 — CID 113484928

IUPAC5-bromo-2-(4-hydroxy-3-methylbutan-2-yl)isoindole-1,3-dione
SMILESCC(CO)C(C)N1C(=O)c2ccc(Br)cc2C1=O
InChIInChI=1S/C13H14BrNO3/c1-7(6-16)8(2)15-12(17)10-4-3-9(14)5-11(10)13(15)18/h3-5,7-8,16H,6H2,1-2H3
InChIKeyKFCOKXWYSKZQIE-UHFFFAOYSA-N
MW312.16 g/mol
LogP2.06
Rot. Bonds3

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

5-bromo-2-(4-hydroxy-3-methylbutan-2-yl)isoindole-1,3-dione (PubChem CID 113484928) has the molecular formula C13H14BrNO3 and a molecular weight of 312.16 g/mol. Its IUPAC name is 5-bromo-2-(4-hydroxy-3-methylbutan-2-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-bromo-2-(4-hydroxy-3-methylbutan-2-yl)isoindole-1,3-dione
PubChem CID113484928
Molecular FormulaC13H14BrNO3
Molecular Weight312.16 g/mol
Exact Mass311.02
IUPAC Name5-bromo-2-(4-hydroxy-3-methylbutan-2-yl)isoindole-1,3-dione
SMILESCC(CO)C(C)N1C(=O)c2ccc(Br)cc2C1=O
InChIInChI=1S/C13H14BrNO3/c1-7(6-16)8(2)15-12(17)10-4-3-9(14)5-11(10)13(15)18/h3-5,7-8,16H,6H2,1-2H3
InChIKeyKFCOKXWYSKZQIE-UHFFFAOYSA-N
XLogP2.06
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.16
LogP ≤ 52.06
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

5-bromo-2-(1-hydroxybutan-2-yl)isoindole-1,3-dione
CID 61208289
5-bromo-2-(4-bromo-3-oxobutan-2-yl)isoindole-1,3-dione
CID 174666403
5-bromo-2-(1-hydroxy-4,4-dimethylpentan-3-yl)isoindole-1,3-dione
CID 106353617
sodium 2-(5-bromo-1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 19205608
methyl 2-(5-bromo-1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 67305870
2-(5-bromo-1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoic acid
CID 43345950
5-amino-2-(3-methylpentan-2-yl)isoindole-1,3-dione
CID 54950904
5-bromo-2-(2-oxopropyl)isoindole-1,3-dione
CID 71186577
3-(5-bromo-1,3-dioxoisoindol-2-yl)-2-methylpropanethioamide
CID 55102527
2-(5-bromo-1,3-dioxoisoindol-2-yl)-5-methoxypentanoic acid
CID 81086365
(2R)-2-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(dicyclopropylmethyl)propanamide
CID 94614584
5-bromo-2-[2-hydroxy-3-(2-methylpropylamino)propyl]isoindole-1,3-dione
CID 106674760

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(4-hydroxy-3-methylbutan-2-yl)isoindole-1,3-dione?
The IUPAC name of 5-bromo-2-(4-hydroxy-3-methylbutan-2-yl)isoindole-1,3-dione (CID 113484928) is 5-bromo-2-(4-hydroxy-3-methylbutan-2-yl)isoindole-1,3-dione.
What is the SMILES notation for 5-bromo-2-(4-hydroxy-3-methylbutan-2-yl)isoindole-1,3-dione?
The canonical SMILES for 5-bromo-2-(4-hydroxy-3-methylbutan-2-yl)isoindole-1,3-dione is CC(CO)C(C)N1C(=O)c2ccc(Br)cc2C1=O.
What is the InChIKey of 5-bromo-2-(4-hydroxy-3-methylbutan-2-yl)isoindole-1,3-dione?
The InChIKey is KFCOKXWYSKZQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO3/c1-7(6-16)8(2)15-12(17)10-4-3-9(14)5-11(10)13(15)18/h3-5,7-8,16H,6H2,1-2H3.
What are the key properties of 5-bromo-2-(4-hydroxy-3-methylbutan-2-yl)isoindole-1,3-dione?
5-bromo-2-(4-hydroxy-3-methylbutan-2-yl)isoindole-1,3-dione has a molecular weight of 312.16 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(4-hydroxy-3-methylbutan-2-yl)isoindole-1,3-dione is sourced from PubChem (CID 113484928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).