2-[2-(2-bromoethoxy)ethoxy]isoindole-1,3-dione

C12H12BrNO4 — CID 67469414

IUPAC2-[2-(2-bromoethoxy)ethoxy]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1OCCOCCBr
InChIInChI=1S/C12H12BrNO4/c13-5-6-17-7-8-18-14-11(15)9-3-1-2-4-10(9)12(14)16/h1-4H,5-8H2
InChIKeyFEDANEYFYSQGGC-UHFFFAOYSA-N
MW314.14 g/mol
LogP1.63
Rot. Bonds6

About 2-[2-(2-bromoethoxy)ethoxy]isoindole-1,3-dione

2-[2-(2-bromoethoxy)ethoxy]isoindole-1,3-dione (PubChem CID 67469414) has the molecular formula C12H12BrNO4 and a molecular weight of 314.14 g/mol. Its IUPAC name is 2-[2-(2-bromoethoxy)ethoxy]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(2-bromoethoxy)ethoxy]isoindole-1,3-dione
PubChem CID67469414
Molecular FormulaC12H12BrNO4
Molecular Weight314.14 g/mol
Exact Mass312.99
IUPAC Name2-[2-(2-bromoethoxy)ethoxy]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1OCCOCCBr
InChIInChI=1S/C12H12BrNO4/c13-5-6-17-7-8-18-14-11(15)9-3-1-2-4-10(9)12(14)16/h1-4H,5-8H2
InChIKeyFEDANEYFYSQGGC-UHFFFAOYSA-N
XLogP1.63
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.14
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(chloromethoxy)ethoxy]isoindole-1,3-dione
CID 86101763
2-[2-[2-(2-bromoethoxy)ethoxy]ethyl]isoindole-1,3-dione
CID 13028612
2-(2-but-3-ynoxyethoxy)isoindole-1,3-dione
CID 134109741
2-[2-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]ethoxy]ethyl-triphenylphosphanium
CID 21239171
2-[2-[2-(1,3-dioxoisoindol-2-yl)oxyacetyl]oxyethoxy]ethyl 2-(1,3-dioxoisoindol-2-yl)oxyacetate
CID 21239173
2-[2-(diethylamino)ethoxy]isoindole-1,3-dione
CID 15918162
2-(1,3-dioxoisoindol-2-yl)oxyethyl acetate;molecular hydrogen
CID 158595892
2-[2-[2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]isoindole-1,3-dione
CID 12692562
(2-oxopyrrolidin-1-yl) 3-[2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 123483427
2-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxyethoxy]isoindole-1,3-dione
CID 168975357
3-(1,3-dioxoisoindol-2-yl)oxypropyl-trimethylazanium
CID 155683089
2-aminooxyethanol;2-(2-hydroxyethoxy)isoindole-1,3-dione;hydrochloride
CID 158649274

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-bromoethoxy)ethoxy]isoindole-1,3-dione?
The IUPAC name of 2-[2-(2-bromoethoxy)ethoxy]isoindole-1,3-dione (CID 67469414) is 2-[2-(2-bromoethoxy)ethoxy]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(2-bromoethoxy)ethoxy]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(2-bromoethoxy)ethoxy]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1OCCOCCBr.
What is the InChIKey of 2-[2-(2-bromoethoxy)ethoxy]isoindole-1,3-dione?
The InChIKey is FEDANEYFYSQGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO4/c13-5-6-17-7-8-18-14-11(15)9-3-1-2-4-10(9)12(14)16/h1-4H,5-8H2.
What are the key properties of 2-[2-(2-bromoethoxy)ethoxy]isoindole-1,3-dione?
2-[2-(2-bromoethoxy)ethoxy]isoindole-1,3-dione has a molecular weight of 314.14 g/mol, XLogP of 1.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-bromoethoxy)ethoxy]isoindole-1,3-dione is sourced from PubChem (CID 67469414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).