(1,3-dioxoisoindol-2-yl)oxyphosphanyl 2-methylbutanoate

C13H14NO5P — CID 140809775

IUPAC(1,3-dioxoisoindol-2-yl)oxyphosphanyl 2-methylbutanoate
SMILESCCC(C)C(=O)OPON1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H14NO5P/c1-3-8(2)13(17)18-20-19-14-11(15)9-6-4-5-7-10(9)12(14)16/h4-8,20H,3H2,1-2H3
InChIKeyPSUQWNCMPZBLGD-UHFFFAOYSA-N
MW295.23 g/mol
LogP2.31
Rot. Bonds5

About (1,3-dioxoisoindol-2-yl)oxyphosphanyl 2-methylbutanoate

(1,3-dioxoisoindol-2-yl)oxyphosphanyl 2-methylbutanoate (PubChem CID 140809775) has the molecular formula C13H14NO5P and a molecular weight of 295.23 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl)oxyphosphanyl 2-methylbutanoate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl)oxyphosphanyl 2-methylbutanoate
PubChem CID140809775
Molecular FormulaC13H14NO5P
Molecular Weight295.23 g/mol
Exact Mass295.06
IUPAC Name(1,3-dioxoisoindol-2-yl)oxyphosphanyl 2-methylbutanoate
SMILESCCC(C)C(=O)OPON1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H14NO5P/c1-3-8(2)13(17)18-20-19-14-11(15)9-6-4-5-7-10(9)12(14)16/h4-8,20H,3H2,1-2H3
InChIKeyPSUQWNCMPZBLGD-UHFFFAOYSA-N
XLogP2.31
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.23
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoisoindol-2-yl)oxyphosphanyl 2-methylbutanoate?
The IUPAC name of (1,3-dioxoisoindol-2-yl)oxyphosphanyl 2-methylbutanoate (CID 140809775) is (1,3-dioxoisoindol-2-yl)oxyphosphanyl 2-methylbutanoate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl)oxyphosphanyl 2-methylbutanoate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl)oxyphosphanyl 2-methylbutanoate is CCC(C)C(=O)OPON1C(=O)c2ccccc2C1=O.
What is the InChIKey of (1,3-dioxoisoindol-2-yl)oxyphosphanyl 2-methylbutanoate?
The InChIKey is PSUQWNCMPZBLGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14NO5P/c1-3-8(2)13(17)18-20-19-14-11(15)9-6-4-5-7-10(9)12(14)16/h4-8,20H,3H2,1-2H3.
What are the key properties of (1,3-dioxoisoindol-2-yl)oxyphosphanyl 2-methylbutanoate?
(1,3-dioxoisoindol-2-yl)oxyphosphanyl 2-methylbutanoate has a molecular weight of 295.23 g/mol, XLogP of 2.31, 5 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)oxyphosphanyl 2-methylbutanoate is sourced from PubChem (CID 140809775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).