(1,3-dioxoisoindol-2-yl) oxolane-2-carboxylate

C13H11NO5 — CID 138969217

IUPAC(1,3-dioxoisoindol-2-yl) oxolane-2-carboxylate
SMILESO=C(ON1C(=O)c2ccccc2C1=O)C1CCCO1
InChIInChI=1S/C13H11NO5/c15-11-8-4-1-2-5-9(8)12(16)14(11)19-13(17)10-6-3-7-18-10/h1-2,4-5,10H,3,6-7H2
InChIKeyHMQLJJPUSZLJTE-UHFFFAOYSA-N
MW261.23 g/mol
LogP0.92
Rot. Bonds2

About (1,3-dioxoisoindol-2-yl) oxolane-2-carboxylate

(1,3-dioxoisoindol-2-yl) oxolane-2-carboxylate (PubChem CID 138969217) has the molecular formula C13H11NO5 and a molecular weight of 261.23 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl) oxolane-2-carboxylate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl) oxolane-2-carboxylate
PubChem CID138969217
Molecular FormulaC13H11NO5
Molecular Weight261.23 g/mol
Exact Mass261.06
IUPAC Name(1,3-dioxoisoindol-2-yl) oxolane-2-carboxylate
SMILESO=C(ON1C(=O)c2ccccc2C1=O)C1CCCO1
InChIInChI=1S/C13H11NO5/c15-11-8-4-1-2-5-9(8)12(16)14(11)19-13(17)10-6-3-7-18-10/h1-2,4-5,10H,3,6-7H2
InChIKeyHMQLJJPUSZLJTE-UHFFFAOYSA-N
XLogP0.92
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.23
LogP ≤ 50.92
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 (1,3-dioxoisoindol-2-yl) oxolane-2-carboxylate?
The IUPAC name of (1,3-dioxoisoindol-2-yl) oxolane-2-carboxylate (CID 138969217) is (1,3-dioxoisoindol-2-yl) oxolane-2-carboxylate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl) oxolane-2-carboxylate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl) oxolane-2-carboxylate is O=C(ON1C(=O)c2ccccc2C1=O)C1CCCO1.
What is the InChIKey of (1,3-dioxoisoindol-2-yl) oxolane-2-carboxylate?
The InChIKey is HMQLJJPUSZLJTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO5/c15-11-8-4-1-2-5-9(8)12(16)14(11)19-13(17)10-6-3-7-18-10/h1-2,4-5,10H,3,6-7H2.
What are the key properties of (1,3-dioxoisoindol-2-yl) oxolane-2-carboxylate?
(1,3-dioxoisoindol-2-yl) oxolane-2-carboxylate has a molecular weight of 261.23 g/mol, XLogP of 0.92, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxoisoindol-2-yl) oxolane-2-carboxylate is sourced from PubChem (CID 138969217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).