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

C15H18BrNO3 — CID 106353617

IUPAC5-bromo-2-(1-hydroxy-4,4-dimethylpentan-3-yl)isoindole-1,3-dione
SMILESCC(C)(C)C(CCO)N1C(=O)c2ccc(Br)cc2C1=O
InChIInChI=1S/C15H18BrNO3/c1-15(2,3)12(6-7-18)17-13(19)10-5-4-9(16)8-11(10)14(17)20/h4-5,8,12,18H,6-7H2,1-3H3
InChIKeyLXASUMDFTXSXMJ-UHFFFAOYSA-N
MW340.22 g/mol
LogP2.84
Rot. Bonds3

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

5-bromo-2-(1-hydroxy-4,4-dimethylpentan-3-yl)isoindole-1,3-dione (PubChem CID 106353617) has the molecular formula C15H18BrNO3 and a molecular weight of 340.22 g/mol. Its IUPAC name is 5-bromo-2-(1-hydroxy-4,4-dimethylpentan-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-bromo-2-(1-hydroxy-4,4-dimethylpentan-3-yl)isoindole-1,3-dione
PubChem CID106353617
Molecular FormulaC15H18BrNO3
Molecular Weight340.22 g/mol
Exact Mass339.05
IUPAC Name5-bromo-2-(1-hydroxy-4,4-dimethylpentan-3-yl)isoindole-1,3-dione
SMILESCC(C)(C)C(CCO)N1C(=O)c2ccc(Br)cc2C1=O
InChIInChI=1S/C15H18BrNO3/c1-15(2,3)12(6-7-18)17-13(19)10-5-4-9(16)8-11(10)14(17)20/h4-5,8,12,18H,6-7H2,1-3H3
InChIKeyLXASUMDFTXSXMJ-UHFFFAOYSA-N
XLogP2.84
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 52.84
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-(4-hydroxy-3-methylbutan-2-yl)isoindole-1,3-dione
CID 113484928
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
sodium 2-(5-bromo-1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 19205608
2-(5-bromo-1,3-dioxoisoindol-2-yl)-2-methylbutanoic acid
CID 79792390
2-(5-bromo-1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoic acid
CID 43345950
methyl 2-(5-bromo-1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 67305870
2-(5-bromo-1,3-dioxoisoindol-2-yl)-5-methoxypentanoic acid
CID 81086365
5-bromo-2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)isoindole-1,3-dione
CID 106246368
3-(5-bromo-1,3-dioxoisoindol-2-yl)-2-hydroxy-2-methylpropanoic acid
CID 66171633
5-bromo-2-(2-oxopropyl)isoindole-1,3-dione
CID 71186577
2-(7-amino-2,2,7-trimethyl-6-oxooctan-3-yl)isoindole-1,3-dione
CID 20633738

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(1-hydroxy-4,4-dimethylpentan-3-yl)isoindole-1,3-dione?
The IUPAC name of 5-bromo-2-(1-hydroxy-4,4-dimethylpentan-3-yl)isoindole-1,3-dione (CID 106353617) is 5-bromo-2-(1-hydroxy-4,4-dimethylpentan-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 5-bromo-2-(1-hydroxy-4,4-dimethylpentan-3-yl)isoindole-1,3-dione?
The canonical SMILES for 5-bromo-2-(1-hydroxy-4,4-dimethylpentan-3-yl)isoindole-1,3-dione is CC(C)(C)C(CCO)N1C(=O)c2ccc(Br)cc2C1=O.
What is the InChIKey of 5-bromo-2-(1-hydroxy-4,4-dimethylpentan-3-yl)isoindole-1,3-dione?
The InChIKey is LXASUMDFTXSXMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO3/c1-15(2,3)12(6-7-18)17-13(19)10-5-4-9(16)8-11(10)14(17)20/h4-5,8,12,18H,6-7H2,1-3H3.
What are the key properties of 5-bromo-2-(1-hydroxy-4,4-dimethylpentan-3-yl)isoindole-1,3-dione?
5-bromo-2-(1-hydroxy-4,4-dimethylpentan-3-yl)isoindole-1,3-dione has a molecular weight of 340.22 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(1-hydroxy-4,4-dimethylpentan-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 106353617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).