2-(2-bromoethyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione

C10H12BrNO3 — CID 3056559

IUPAC2-(2-bromoethyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
SMILESO=C1C2C3CCC(O3)C2C(=O)N1CCBr
InChIInChI=1S/C10H12BrNO3/c11-3-4-12-9(13)7-5-1-2-6(15-5)8(7)10(12)14/h5-8H,1-4H2
InChIKeyJLIMPQNKNBXNNV-UHFFFAOYSA-N
MW274.11 g/mol
LogP0.54
Rot. Bonds2

About 2-(2-bromoethyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione

2-(2-bromoethyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 3056559) has the molecular formula C10H12BrNO3 and a molecular weight of 274.11 g/mol. Its IUPAC name is 2-(2-bromoethyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name2-(2-bromoethyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID3056559
Molecular FormulaC10H12BrNO3
Molecular Weight274.11 g/mol
Exact Mass273.00
IUPAC Name2-(2-bromoethyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
SMILESO=C1C2C3CCC(O3)C2C(=O)N1CCBr
InChIInChI=1S/C10H12BrNO3/c11-3-4-12-9(13)7-5-1-2-6(15-5)8(7)10(12)14/h5-8H,1-4H2
InChIKeyJLIMPQNKNBXNNV-UHFFFAOYSA-N
XLogP0.54
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.11
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-(2-bromoethyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of 2-(2-bromoethyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione (CID 3056559) is 2-(2-bromoethyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for 2-(2-bromoethyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for 2-(2-bromoethyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione is O=C1C2C3CCC(O3)C2C(=O)N1CCBr.
What is the InChIKey of 2-(2-bromoethyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is JLIMPQNKNBXNNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO3/c11-3-4-12-9(13)7-5-1-2-6(15-5)8(7)10(12)14/h5-8H,1-4H2.
What are the key properties of 2-(2-bromoethyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
2-(2-bromoethyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 274.11 g/mol, XLogP of 0.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromoethyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 3056559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).