4-bromo-7-(bromomethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C14H10Br2N2O4 — CID 168870781

IUPAC4-bromo-7-(bromomethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3c(Br)ccc(CBr)c3C2=O)C(=O)N1
InChIInChI=1S/C14H10Br2N2O4/c15-5-6-1-2-7(16)11-10(6)13(21)18(14(11)22)8-3-4-9(19)17-12(8)20/h1-2,8H,3-5H2,(H,17,19,20)
InChIKeySTUDNLPBVGISPZ-UHFFFAOYSA-N
MW430.05 g/mol
LogP1.75
Rot. Bonds2

About 4-bromo-7-(bromomethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-bromo-7-(bromomethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 168870781) has the molecular formula C14H10Br2N2O4 and a molecular weight of 430.05 g/mol. Its IUPAC name is 4-bromo-7-(bromomethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-bromo-7-(bromomethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID168870781
Molecular FormulaC14H10Br2N2O4
Molecular Weight430.05 g/mol
Exact Mass427.90
IUPAC Name4-bromo-7-(bromomethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3c(Br)ccc(CBr)c3C2=O)C(=O)N1
InChIInChI=1S/C14H10Br2N2O4/c15-5-6-1-2-7(16)11-10(6)13(21)18(14(11)22)8-3-4-9(19)17-12(8)20/h1-2,8H,3-5H2,(H,17,19,20)
InChIKeySTUDNLPBVGISPZ-UHFFFAOYSA-N
XLogP1.75
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.05
LogP ≤ 51.75
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-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;ethane
CID 91469620
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
5-(bromomethyl)-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione
CID 168871458
3-[4-bromo-5-(bromomethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 168871651
4-(chloromethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 168870811
2-(2,6-dioxopiperidin-3-yl)-4-ethoxyisoindole-1,3-dione;ethane
CID 166167636
4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 71499176
4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;dihydrate
CID 135349767
N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]cyclopropanecarboxamide
CID 10155135
4-butyl-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 154670467

Frequently Asked Questions

What is the IUPAC name of 4-bromo-7-(bromomethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 4-bromo-7-(bromomethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 168870781) is 4-bromo-7-(bromomethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 4-bromo-7-(bromomethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 4-bromo-7-(bromomethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is O=C1CCC(N2C(=O)c3c(Br)ccc(CBr)c3C2=O)C(=O)N1.
What is the InChIKey of 4-bromo-7-(bromomethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is STUDNLPBVGISPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Br2N2O4/c15-5-6-1-2-7(16)11-10(6)13(21)18(14(11)22)8-3-4-9(19)17-12(8)20/h1-2,8H,3-5H2,(H,17,19,20).
What are the key properties of 4-bromo-7-(bromomethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
4-bromo-7-(bromomethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 430.05 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-7-(bromomethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 168870781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).