propyl 2-(1,3-dioxoisoindol-2-yl)acetate

C13H13NO4 — CID 648307

IUPACpropyl 2-(1,3-dioxoisoindol-2-yl)acetate
SMILESCCCOC(=O)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H13NO4/c1-2-7-18-11(15)8-14-12(16)9-5-3-4-6-10(9)13(14)17/h3-6H,2,7-8H2,1H3
InChIKeyGOGCRSPYAVSORZ-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.24
Rot. Bonds4

About propyl 2-(1,3-dioxoisoindol-2-yl)acetate

propyl 2-(1,3-dioxoisoindol-2-yl)acetate (PubChem CID 648307) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is propyl 2-(1,3-dioxoisoindol-2-yl)acetate.

Molecular Properties

Compound Namepropyl 2-(1,3-dioxoisoindol-2-yl)acetate
PubChem CID648307
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Namepropyl 2-(1,3-dioxoisoindol-2-yl)acetate
SMILESCCCOC(=O)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H13NO4/c1-2-7-18-11(15)8-14-12(16)9-5-3-4-6-10(9)13(14)17/h3-6H,2,7-8H2,1H3
InChIKeyGOGCRSPYAVSORZ-UHFFFAOYSA-N
XLogP1.24
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propyl 2-(1,3-dioxoisoindol-2-yl)acetate?
The IUPAC name of propyl 2-(1,3-dioxoisoindol-2-yl)acetate (CID 648307) is propyl 2-(1,3-dioxoisoindol-2-yl)acetate.
What is the SMILES notation for propyl 2-(1,3-dioxoisoindol-2-yl)acetate?
The canonical SMILES for propyl 2-(1,3-dioxoisoindol-2-yl)acetate is CCCOC(=O)CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of propyl 2-(1,3-dioxoisoindol-2-yl)acetate?
The InChIKey is GOGCRSPYAVSORZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c1-2-7-18-11(15)8-14-12(16)9-5-3-4-6-10(9)13(14)17/h3-6H,2,7-8H2,1H3.
What are the key properties of propyl 2-(1,3-dioxoisoindol-2-yl)acetate?
propyl 2-(1,3-dioxoisoindol-2-yl)acetate has a molecular weight of 247.25 g/mol, XLogP of 1.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-(1,3-dioxoisoindol-2-yl)acetate is sourced from PubChem (CID 648307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).