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

C14H16BrNO5 — CID 2141752

IUPAC2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1OCCOCCOCCBr
InChIInChI=1S/C14H16BrNO5/c15-5-6-19-7-8-20-9-10-21-16-13(17)11-3-1-2-4-12(11)14(16)18/h1-4H,5-10H2
InChIKeyBUELHHYRHQBSKV-UHFFFAOYSA-N
MW358.19 g/mol
LogP1.64
Rot. Bonds9

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

2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]isoindole-1,3-dione (PubChem CID 2141752) has the molecular formula C14H16BrNO5 and a molecular weight of 358.19 g/mol. Its IUPAC name is 2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]isoindole-1,3-dione
PubChem CID2141752
Molecular FormulaC14H16BrNO5
Molecular Weight358.19 g/mol
Exact Mass357.02
IUPAC Name2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1OCCOCCOCCBr
InChIInChI=1S/C14H16BrNO5/c15-5-6-19-7-8-20-9-10-21-16-13(17)11-3-1-2-4-12(11)14(16)18/h1-4H,5-10H2
InChIKeyBUELHHYRHQBSKV-UHFFFAOYSA-N
XLogP1.64
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.19
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]isoindole-1,3-dione?
The IUPAC name of 2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]isoindole-1,3-dione (CID 2141752) is 2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1OCCOCCOCCBr.
What is the InChIKey of 2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]isoindole-1,3-dione?
The InChIKey is BUELHHYRHQBSKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO5/c15-5-6-19-7-8-20-9-10-21-16-13(17)11-3-1-2-4-12(11)14(16)18/h1-4H,5-10H2.
What are the key properties of 2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]isoindole-1,3-dione?
2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]isoindole-1,3-dione has a molecular weight of 358.19 g/mol, XLogP of 1.64, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]isoindole-1,3-dione is sourced from PubChem (CID 2141752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).