methyl 2-(1,3-dioxoisoindol-2-yl)oxypropanoate

C12H11NO5 — CID 4553153

IUPACmethyl 2-(1,3-dioxoisoindol-2-yl)oxypropanoate
SMILESCOC(=O)C(C)ON1C(=O)c2ccccc2C1=O
InChIInChI=1S/C12H11NO5/c1-7(12(16)17-2)18-13-10(14)8-5-3-4-6-9(8)11(13)15/h3-7H,1-2H3
InChIKeyOJPDWUYTGIKAMD-UHFFFAOYSA-N
MW249.22 g/mol
LogP0.78
Rot. Bonds3

About methyl 2-(1,3-dioxoisoindol-2-yl)oxypropanoate

methyl 2-(1,3-dioxoisoindol-2-yl)oxypropanoate (PubChem CID 4553153) has the molecular formula C12H11NO5 and a molecular weight of 249.22 g/mol. Its IUPAC name is methyl 2-(1,3-dioxoisoindol-2-yl)oxypropanoate.

Molecular Properties

Compound Namemethyl 2-(1,3-dioxoisoindol-2-yl)oxypropanoate
PubChem CID4553153
Molecular FormulaC12H11NO5
Molecular Weight249.22 g/mol
Exact Mass249.06
IUPAC Namemethyl 2-(1,3-dioxoisoindol-2-yl)oxypropanoate
SMILESCOC(=O)C(C)ON1C(=O)c2ccccc2C1=O
InChIInChI=1S/C12H11NO5/c1-7(12(16)17-2)18-13-10(14)8-5-3-4-6-9(8)11(13)15/h3-7H,1-2H3
InChIKeyOJPDWUYTGIKAMD-UHFFFAOYSA-N
XLogP0.78
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.22
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,3-dioxoisoindol-2-yl)oxypropanoate?
The IUPAC name of methyl 2-(1,3-dioxoisoindol-2-yl)oxypropanoate (CID 4553153) is methyl 2-(1,3-dioxoisoindol-2-yl)oxypropanoate.
What is the SMILES notation for methyl 2-(1,3-dioxoisoindol-2-yl)oxypropanoate?
The canonical SMILES for methyl 2-(1,3-dioxoisoindol-2-yl)oxypropanoate is COC(=O)C(C)ON1C(=O)c2ccccc2C1=O.
What is the InChIKey of methyl 2-(1,3-dioxoisoindol-2-yl)oxypropanoate?
The InChIKey is OJPDWUYTGIKAMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO5/c1-7(12(16)17-2)18-13-10(14)8-5-3-4-6-9(8)11(13)15/h3-7H,1-2H3.
What are the key properties of methyl 2-(1,3-dioxoisoindol-2-yl)oxypropanoate?
methyl 2-(1,3-dioxoisoindol-2-yl)oxypropanoate has a molecular weight of 249.22 g/mol, XLogP of 0.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,3-dioxoisoindol-2-yl)oxypropanoate is sourced from PubChem (CID 4553153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).