5-(bromomethyl)-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione

C14H10BrFN2O4 — CID 168871458

IUPAC5-(bromomethyl)-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cc(F)c(CBr)cc3C2=O)C(=O)N1
InChIInChI=1S/C14H10BrFN2O4/c15-5-6-3-7-8(4-9(6)16)14(22)18(13(7)21)10-1-2-11(19)17-12(10)20/h3-4,10H,1-2,5H2,(H,17,19,20)
InChIKeyPEGBLUUGLLSVLA-UHFFFAOYSA-N
MW369.15 g/mol
LogP1.12
Rot. Bonds2

About 5-(bromomethyl)-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione

5-(bromomethyl)-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione (PubChem CID 168871458) has the molecular formula C14H10BrFN2O4 and a molecular weight of 369.15 g/mol. Its IUPAC name is 5-(bromomethyl)-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione.

Molecular Properties

Compound Name5-(bromomethyl)-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione
PubChem CID168871458
Molecular FormulaC14H10BrFN2O4
Molecular Weight369.15 g/mol
Exact Mass367.98
IUPAC Name5-(bromomethyl)-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cc(F)c(CBr)cc3C2=O)C(=O)N1
InChIInChI=1S/C14H10BrFN2O4/c15-5-6-3-7-8(4-9(6)16)14(22)18(13(7)21)10-1-2-11(19)17-12(10)20/h3-4,10H,1-2,5H2,(H,17,19,20)
InChIKeyPEGBLUUGLLSVLA-UHFFFAOYSA-N
XLogP1.12
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.15
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(3R)-2,6-dioxopiperidin-3-yl]-5-fluoro-6-propan-2-ylisoindole-1,3-dione
CID 167278640
2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-(methylamino)isoindole-1,3-dione
CID 167088360
2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-(1-iodoethyl)isoindole-1,3-dione
CID 174269765
2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-piperidin-4-ylisoindole-1,3-dione
CID 170313071
5-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-6-(2-methylpropyl)isoindole-1,3-dione
CID 174121381
1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidine-4-carboxylic acid
CID 166545874
2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-(4-propan-2-ylpiperazin-1-yl)isoindole-1,3-dione
CID 163269333
2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;ethane
CID 91469620
5-[2-(aminomethyl)piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione
CID 171158232
4-bromo-7-(bromomethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 168870781
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

Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione?
The IUPAC name of 5-(bromomethyl)-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione (CID 168871458) is 5-(bromomethyl)-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione.
What is the SMILES notation for 5-(bromomethyl)-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione?
The canonical SMILES for 5-(bromomethyl)-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione is O=C1CCC(N2C(=O)c3cc(F)c(CBr)cc3C2=O)C(=O)N1.
What is the InChIKey of 5-(bromomethyl)-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione?
The InChIKey is PEGBLUUGLLSVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrFN2O4/c15-5-6-3-7-8(4-9(6)16)14(22)18(13(7)21)10-1-2-11(19)17-12(10)20/h3-4,10H,1-2,5H2,(H,17,19,20).
What are the key properties of 5-(bromomethyl)-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione?
5-(bromomethyl)-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione has a molecular weight of 369.15 g/mol, XLogP of 1.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione is sourced from PubChem (CID 168871458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).