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

C11H8BrNO4 — CID 2836364

IUPAC2-(5-bromo-1,3-dioxoisoindol-2-yl)propanoic acid
SMILESCC(C(=O)O)N1C(=O)c2ccc(Br)cc2C1=O
InChIInChI=1S/C11H8BrNO4/c1-5(11(16)17)13-9(14)7-3-2-6(12)4-8(7)10(13)15/h2-5H,1H3,(H,16,17)
InChIKeyNDJFZBLAXGRLTE-UHFFFAOYSA-N
MW298.09 g/mol
LogP1.52
Rot. Bonds2

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

2-(5-bromo-1,3-dioxoisoindol-2-yl)propanoic acid (PubChem CID 2836364) has the molecular formula C11H8BrNO4 and a molecular weight of 298.09 g/mol. Its IUPAC name is 2-(5-bromo-1,3-dioxoisoindol-2-yl)propanoic acid.

Molecular Properties

Compound Name2-(5-bromo-1,3-dioxoisoindol-2-yl)propanoic acid
PubChem CID2836364
Molecular FormulaC11H8BrNO4
Molecular Weight298.09 g/mol
Exact Mass296.96
IUPAC Name2-(5-bromo-1,3-dioxoisoindol-2-yl)propanoic acid
SMILESCC(C(=O)O)N1C(=O)c2ccc(Br)cc2C1=O
InChIInChI=1S/C11H8BrNO4/c1-5(11(16)17)13-9(14)7-3-2-6(12)4-8(7)10(13)15/h2-5H,1H3,(H,16,17)
InChIKeyNDJFZBLAXGRLTE-UHFFFAOYSA-N
XLogP1.52
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.09
LogP ≤ 51.52
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)propanoic acid?
The IUPAC name of 2-(5-bromo-1,3-dioxoisoindol-2-yl)propanoic acid (CID 2836364) is 2-(5-bromo-1,3-dioxoisoindol-2-yl)propanoic acid.
What is the SMILES notation for 2-(5-bromo-1,3-dioxoisoindol-2-yl)propanoic acid?
The canonical SMILES for 2-(5-bromo-1,3-dioxoisoindol-2-yl)propanoic acid is CC(C(=O)O)N1C(=O)c2ccc(Br)cc2C1=O.
What is the InChIKey of 2-(5-bromo-1,3-dioxoisoindol-2-yl)propanoic acid?
The InChIKey is NDJFZBLAXGRLTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrNO4/c1-5(11(16)17)13-9(14)7-3-2-6(12)4-8(7)10(13)15/h2-5H,1H3,(H,16,17).
What are the key properties of 2-(5-bromo-1,3-dioxoisoindol-2-yl)propanoic acid?
2-(5-bromo-1,3-dioxoisoindol-2-yl)propanoic acid has a molecular weight of 298.09 g/mol, XLogP of 1.52, 2 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)propanoic acid is sourced from PubChem (CID 2836364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).