[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]boronic acid

C13H11BN2O6 — CID 177125946

IUPAC[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]boronic acid
SMILESO=C1CCC(N2C(=O)c3ccc(B(O)O)cc3C2=O)C(=O)N1
InChIInChI=1S/C13H11BN2O6/c17-10-4-3-9(11(18)15-10)16-12(19)7-2-1-6(14(21)22)5-8(7)13(16)20/h1-2,5,9,21-22H,3-4H2,(H,15,17,18)
InChIKeyJNMWWEJHFXTLHL-UHFFFAOYSA-N
MW302.05 g/mol
LogP-2.23
Rot. Bonds2

About [2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]boronic acid

[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]boronic acid (PubChem CID 177125946) has the molecular formula C13H11BN2O6 and a molecular weight of 302.05 g/mol. Its IUPAC name is [2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]boronic acid.

Molecular Properties

Compound Name[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]boronic acid
PubChem CID177125946
Molecular FormulaC13H11BN2O6
Molecular Weight302.05 g/mol
Exact Mass302.07
IUPAC Name[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]boronic acid
SMILESO=C1CCC(N2C(=O)c3ccc(B(O)O)cc3C2=O)C(=O)N1
InChIInChI=1S/C13H11BN2O6/c17-10-4-3-9(11(18)15-10)16-12(19)7-2-1-6(14(21)22)5-8(7)13(16)20/h1-2,5,9,21-22H,3-4H2,(H,15,17,18)
InChIKeyJNMWWEJHFXTLHL-UHFFFAOYSA-N
XLogP-2.23
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.05
LogP ≤ 5-2.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2,6-dioxo(115N)azinan-3-yl)isoindole-1,3-dione
CID 46898665
2-(2,6-dioxo(513C)azinan-3-yl)isoindole-1,3-dione
CID 46898587
2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 161120100
2-(2,6-dioxopiperidin-3-yl)-5-nitrosoisoindole-1,3-dione
CID 163290580
2-(2,6-dioxopiperidin-3-yl)-5-methylisoindole-1,3-dione;ethane
CID 142365131
2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;ethane
CID 91469620
5-(azetidin-1-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 164846090
5-(dimethylamino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 159256748
2-(2,6-dioxopiperidin-3-yl)-5-(methylamino)isoindole-1,3-dione;ethane
CID 166535785
2-[(3S)-2,6-dioxopiperidin-3-yl]-5-nitroisoindole-1,3-dione
CID 22893957
5-butyl-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 157474778
2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2-hydroxyacetaldehyde
CID 166784786

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]boronic acid?
The IUPAC name of [2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]boronic acid (CID 177125946) is [2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]boronic acid.
What is the SMILES notation for [2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]boronic acid?
The canonical SMILES for [2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]boronic acid is O=C1CCC(N2C(=O)c3ccc(B(O)O)cc3C2=O)C(=O)N1.
What is the InChIKey of [2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]boronic acid?
The InChIKey is JNMWWEJHFXTLHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BN2O6/c17-10-4-3-9(11(18)15-10)16-12(19)7-2-1-6(14(21)22)5-8(7)13(16)20/h1-2,5,9,21-22H,3-4H2,(H,15,17,18).
What are the key properties of [2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]boronic acid?
[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]boronic acid has a molecular weight of 302.05 g/mol, XLogP of -2.23, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]boronic acid is sourced from PubChem (CID 177125946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).