4-(bromomethyl)isoindole-1,3-dione

C9H6BrNO2 — CID 22179298

IUPAC4-(bromomethyl)isoindole-1,3-dione
SMILESO=C1NC(=O)c2c(CBr)cccc21
InChIInChI=1S/C9H6BrNO2/c10-4-5-2-1-3-6-7(5)9(13)11-8(6)12/h1-3H,4H2,(H,11,12,13)
InChIKeyWGFNCAIKIYRGTE-UHFFFAOYSA-N
MW240.06 g/mol
LogP1.47
Rot. Bonds1

About 4-(bromomethyl)isoindole-1,3-dione

4-(bromomethyl)isoindole-1,3-dione (PubChem CID 22179298) has the molecular formula C9H6BrNO2 and a molecular weight of 240.06 g/mol. Its IUPAC name is 4-(bromomethyl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-(bromomethyl)isoindole-1,3-dione
PubChem CID22179298
Molecular FormulaC9H6BrNO2
Molecular Weight240.06 g/mol
Exact Mass238.96
IUPAC Name4-(bromomethyl)isoindole-1,3-dione
SMILESO=C1NC(=O)c2c(CBr)cccc21
InChIInChI=1S/C9H6BrNO2/c10-4-5-2-1-3-6-7(5)9(13)11-8(6)12/h1-3H,4H2,(H,11,12,13)
InChIKeyWGFNCAIKIYRGTE-UHFFFAOYSA-N
XLogP1.47
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.06
LogP ≤ 51.47
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 4-(bromomethyl)isoindole-1,3-dione?
The IUPAC name of 4-(bromomethyl)isoindole-1,3-dione (CID 22179298) is 4-(bromomethyl)isoindole-1,3-dione.
What is the SMILES notation for 4-(bromomethyl)isoindole-1,3-dione?
The canonical SMILES for 4-(bromomethyl)isoindole-1,3-dione is O=C1NC(=O)c2c(CBr)cccc21.
What is the InChIKey of 4-(bromomethyl)isoindole-1,3-dione?
The InChIKey is WGFNCAIKIYRGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrNO2/c10-4-5-2-1-3-6-7(5)9(13)11-8(6)12/h1-3H,4H2,(H,11,12,13).
What are the key properties of 4-(bromomethyl)isoindole-1,3-dione?
4-(bromomethyl)isoindole-1,3-dione has a molecular weight of 240.06 g/mol, XLogP of 1.47, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)isoindole-1,3-dione is sourced from PubChem (CID 22179298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).