5-(2-bromoethyl)isoindole-1,3-dione

C10H8BrNO2 — CID 54159740

IUPAC5-(2-bromoethyl)isoindole-1,3-dione
SMILESO=C1NC(=O)c2cc(CCBr)ccc21
InChIInChI=1S/C10H8BrNO2/c11-4-3-6-1-2-7-8(5-6)10(14)12-9(7)13/h1-2,5H,3-4H2,(H,12,13,14)
InChIKeyONOUFBAGGBJQRG-UHFFFAOYSA-N
MW254.08 g/mol
LogP1.51
Rot. Bonds2

About 5-(2-bromoethyl)isoindole-1,3-dione

5-(2-bromoethyl)isoindole-1,3-dione (PubChem CID 54159740) has the molecular formula C10H8BrNO2 and a molecular weight of 254.08 g/mol. Its IUPAC name is 5-(2-bromoethyl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-(2-bromoethyl)isoindole-1,3-dione
PubChem CID54159740
Molecular FormulaC10H8BrNO2
Molecular Weight254.08 g/mol
Exact Mass252.97
IUPAC Name5-(2-bromoethyl)isoindole-1,3-dione
SMILESO=C1NC(=O)c2cc(CCBr)ccc21
InChIInChI=1S/C10H8BrNO2/c11-4-3-6-1-2-7-8(5-6)10(14)12-9(7)13/h1-2,5H,3-4H2,(H,12,13,14)
InChIKeyONOUFBAGGBJQRG-UHFFFAOYSA-N
XLogP1.51
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.08
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 5-(2-bromoethyl)isoindole-1,3-dione?
The IUPAC name of 5-(2-bromoethyl)isoindole-1,3-dione (CID 54159740) is 5-(2-bromoethyl)isoindole-1,3-dione.
What is the SMILES notation for 5-(2-bromoethyl)isoindole-1,3-dione?
The canonical SMILES for 5-(2-bromoethyl)isoindole-1,3-dione is O=C1NC(=O)c2cc(CCBr)ccc21.
What is the InChIKey of 5-(2-bromoethyl)isoindole-1,3-dione?
The InChIKey is ONOUFBAGGBJQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO2/c11-4-3-6-1-2-7-8(5-6)10(14)12-9(7)13/h1-2,5H,3-4H2,(H,12,13,14).
What are the key properties of 5-(2-bromoethyl)isoindole-1,3-dione?
5-(2-bromoethyl)isoindole-1,3-dione has a molecular weight of 254.08 g/mol, XLogP of 1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromoethyl)isoindole-1,3-dione is sourced from PubChem (CID 54159740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).