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

C14H13NO5 — CID 162341531

IUPAC(1,3-dioxoisoindol-2-yl) oxane-3-carboxylate
SMILESO=C(ON1C(=O)c2ccccc2C1=O)C1CCCOC1
InChIInChI=1S/C14H13NO5/c16-12-10-5-1-2-6-11(10)13(17)15(12)20-14(18)9-4-3-7-19-8-9/h1-2,5-6,9H,3-4,7-8H2
InChIKeyYDWHLMZVWNLQJJ-UHFFFAOYSA-N
MW275.26 g/mol
LogP1.17
Rot. Bonds2

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

(1,3-dioxoisoindol-2-yl) oxane-3-carboxylate (PubChem CID 162341531) has the molecular formula C14H13NO5 and a molecular weight of 275.26 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl) oxane-3-carboxylate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl) oxane-3-carboxylate
PubChem CID162341531
Molecular FormulaC14H13NO5
Molecular Weight275.26 g/mol
Exact Mass275.08
IUPAC Name(1,3-dioxoisoindol-2-yl) oxane-3-carboxylate
SMILESO=C(ON1C(=O)c2ccccc2C1=O)C1CCCOC1
InChIInChI=1S/C14H13NO5/c16-12-10-5-1-2-6-11(10)13(17)15(12)20-14(18)9-4-3-7-19-8-9/h1-2,5-6,9H,3-4,7-8H2
InChIKeyYDWHLMZVWNLQJJ-UHFFFAOYSA-N
XLogP1.17
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 51.17
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) oxane-3-carboxylate?
The IUPAC name of (1,3-dioxoisoindol-2-yl) oxane-3-carboxylate (CID 162341531) is (1,3-dioxoisoindol-2-yl) oxane-3-carboxylate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl) oxane-3-carboxylate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl) oxane-3-carboxylate is O=C(ON1C(=O)c2ccccc2C1=O)C1CCCOC1.
What is the InChIKey of (1,3-dioxoisoindol-2-yl) oxane-3-carboxylate?
The InChIKey is YDWHLMZVWNLQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO5/c16-12-10-5-1-2-6-11(10)13(17)15(12)20-14(18)9-4-3-7-19-8-9/h1-2,5-6,9H,3-4,7-8H2.
What are the key properties of (1,3-dioxoisoindol-2-yl) oxane-3-carboxylate?
(1,3-dioxoisoindol-2-yl) oxane-3-carboxylate has a molecular weight of 275.26 g/mol, XLogP of 1.17, 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) oxane-3-carboxylate is sourced from PubChem (CID 162341531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).