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

C13H12BrNO4 — CID 79792390

IUPAC2-(5-bromo-1,3-dioxoisoindol-2-yl)-2-methylbutanoic acid
SMILESCCC(C)(C(=O)O)N1C(=O)c2ccc(Br)cc2C1=O
InChIInChI=1S/C13H12BrNO4/c1-3-13(2,12(18)19)15-10(16)8-5-4-7(14)6-9(8)11(15)17/h4-6H,3H2,1-2H3,(H,18,19)
InChIKeyYUFZMTUXCPDZQY-UHFFFAOYSA-N
MW326.15 g/mol
LogP2.30
Rot. Bonds3

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

2-(5-bromo-1,3-dioxoisoindol-2-yl)-2-methylbutanoic acid (PubChem CID 79792390) has the molecular formula C13H12BrNO4 and a molecular weight of 326.15 g/mol. Its IUPAC name is 2-(5-bromo-1,3-dioxoisoindol-2-yl)-2-methylbutanoic acid.

Molecular Properties

Compound Name2-(5-bromo-1,3-dioxoisoindol-2-yl)-2-methylbutanoic acid
PubChem CID79792390
Molecular FormulaC13H12BrNO4
Molecular Weight326.15 g/mol
Exact Mass324.99
IUPAC Name2-(5-bromo-1,3-dioxoisoindol-2-yl)-2-methylbutanoic acid
SMILESCCC(C)(C(=O)O)N1C(=O)c2ccc(Br)cc2C1=O
InChIInChI=1S/C13H12BrNO4/c1-3-13(2,12(18)19)15-10(16)8-5-4-7(14)6-9(8)11(15)17/h4-6H,3H2,1-2H3,(H,18,19)
InChIKeyYUFZMTUXCPDZQY-UHFFFAOYSA-N
XLogP2.30
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.15
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-1,3-dioxoisoindol-2-yl)-2-methylbutanoic acid?
The IUPAC name of 2-(5-bromo-1,3-dioxoisoindol-2-yl)-2-methylbutanoic acid (CID 79792390) is 2-(5-bromo-1,3-dioxoisoindol-2-yl)-2-methylbutanoic acid.
What is the SMILES notation for 2-(5-bromo-1,3-dioxoisoindol-2-yl)-2-methylbutanoic acid?
The canonical SMILES for 2-(5-bromo-1,3-dioxoisoindol-2-yl)-2-methylbutanoic acid is CCC(C)(C(=O)O)N1C(=O)c2ccc(Br)cc2C1=O.
What is the InChIKey of 2-(5-bromo-1,3-dioxoisoindol-2-yl)-2-methylbutanoic acid?
The InChIKey is YUFZMTUXCPDZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO4/c1-3-13(2,12(18)19)15-10(16)8-5-4-7(14)6-9(8)11(15)17/h4-6H,3H2,1-2H3,(H,18,19).
What are the key properties of 2-(5-bromo-1,3-dioxoisoindol-2-yl)-2-methylbutanoic acid?
2-(5-bromo-1,3-dioxoisoindol-2-yl)-2-methylbutanoic acid has a molecular weight of 326.15 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-1,3-dioxoisoindol-2-yl)-2-methylbutanoic acid is sourced from PubChem (CID 79792390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).