3-(5-bromo-1,3-dioxoisoindol-2-yl)-2-hydroxy-2-methylpropanoic acid

C12H10BrNO5 — CID 66171633

IUPAC3-(5-bromo-1,3-dioxoisoindol-2-yl)-2-hydroxy-2-methylpropanoic acid
SMILESCC(O)(CN1C(=O)c2ccc(Br)cc2C1=O)C(=O)O
InChIInChI=1S/C12H10BrNO5/c1-12(19,11(17)18)5-14-9(15)7-3-2-6(13)4-8(7)10(14)16/h2-4,19H,5H2,1H3,(H,17,18)
InChIKeyWEZLZLAPAJPVFD-UHFFFAOYSA-N
MW328.12 g/mol
LogP0.88
Rot. Bonds3

About 3-(5-bromo-1,3-dioxoisoindol-2-yl)-2-hydroxy-2-methylpropanoic acid

3-(5-bromo-1,3-dioxoisoindol-2-yl)-2-hydroxy-2-methylpropanoic acid (PubChem CID 66171633) has the molecular formula C12H10BrNO5 and a molecular weight of 328.12 g/mol. Its IUPAC name is 3-(5-bromo-1,3-dioxoisoindol-2-yl)-2-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(5-bromo-1,3-dioxoisoindol-2-yl)-2-hydroxy-2-methylpropanoic acid
PubChem CID66171633
Molecular FormulaC12H10BrNO5
Molecular Weight328.12 g/mol
Exact Mass326.97
IUPAC Name3-(5-bromo-1,3-dioxoisoindol-2-yl)-2-hydroxy-2-methylpropanoic acid
SMILESCC(O)(CN1C(=O)c2ccc(Br)cc2C1=O)C(=O)O
InChIInChI=1S/C12H10BrNO5/c1-12(19,11(17)18)5-14-9(15)7-3-2-6(13)4-8(7)10(14)16/h2-4,19H,5H2,1H3,(H,17,18)
InChIKeyWEZLZLAPAJPVFD-UHFFFAOYSA-N
XLogP0.88
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.12
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(5-bromo-1,3-dioxoisoindol-2-yl)-2-hydroxy-2-methylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1,3-dioxoisoindol-2-yl)-2-hydroxy-2-methylpropanoic acid?
The IUPAC name of 3-(5-bromo-1,3-dioxoisoindol-2-yl)-2-hydroxy-2-methylpropanoic acid (CID 66171633) is 3-(5-bromo-1,3-dioxoisoindol-2-yl)-2-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 3-(5-bromo-1,3-dioxoisoindol-2-yl)-2-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 3-(5-bromo-1,3-dioxoisoindol-2-yl)-2-hydroxy-2-methylpropanoic acid is CC(O)(CN1C(=O)c2ccc(Br)cc2C1=O)C(=O)O.
What is the InChIKey of 3-(5-bromo-1,3-dioxoisoindol-2-yl)-2-hydroxy-2-methylpropanoic acid?
The InChIKey is WEZLZLAPAJPVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO5/c1-12(19,11(17)18)5-14-9(15)7-3-2-6(13)4-8(7)10(14)16/h2-4,19H,5H2,1H3,(H,17,18).
What are the key properties of 3-(5-bromo-1,3-dioxoisoindol-2-yl)-2-hydroxy-2-methylpropanoic acid?
3-(5-bromo-1,3-dioxoisoindol-2-yl)-2-hydroxy-2-methylpropanoic acid has a molecular weight of 328.12 g/mol, XLogP of 0.88, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-1,3-dioxoisoindol-2-yl)-2-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 66171633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).