2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoic acid

C11H7Cl2NO4 — CID 3355361

IUPAC2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoic acid
SMILESCC(C(=O)O)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O
InChIInChI=1S/C11H7Cl2NO4/c1-4(11(17)18)14-9(15)5-2-7(12)8(13)3-6(5)10(14)16/h2-4H,1H3,(H,17,18)
InChIKeyIEODYFJEEGJUQB-UHFFFAOYSA-N
MW288.09 g/mol
LogP2.06
Rot. Bonds2

About 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoic acid

2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoic acid (PubChem CID 3355361) has the molecular formula C11H7Cl2NO4 and a molecular weight of 288.09 g/mol. Its IUPAC name is 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoic acid.

Molecular Properties

Compound Name2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoic acid
PubChem CID3355361
Molecular FormulaC11H7Cl2NO4
Molecular Weight288.09 g/mol
Exact Mass286.98
IUPAC Name2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoic acid
SMILESCC(C(=O)O)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O
InChIInChI=1S/C11H7Cl2NO4/c1-4(11(17)18)14-9(15)5-2-7(12)8(13)3-6(5)10(14)16/h2-4H,1H3,(H,17,18)
InChIKeyIEODYFJEEGJUQB-UHFFFAOYSA-N
XLogP2.06
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.09
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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Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoic acid?
The IUPAC name of 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoic acid (CID 3355361) is 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoic acid.
What is the SMILES notation for 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoic acid?
The canonical SMILES for 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoic acid is CC(C(=O)O)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O.
What is the InChIKey of 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoic acid?
The InChIKey is IEODYFJEEGJUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7Cl2NO4/c1-4(11(17)18)14-9(15)5-2-7(12)8(13)3-6(5)10(14)16/h2-4H,1H3,(H,17,18).
What are the key properties of 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoic acid?
2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoic acid has a molecular weight of 288.09 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoic acid is sourced from PubChem (CID 3355361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).