4-(3-chloropropyl)-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione

C11H14ClNO3 — CID 86637149

IUPAC4-(3-chloropropyl)-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione
SMILESO=C1C2CC3OC3CC2C(=O)N1CCCCl
InChIInChI=1S/C11H14ClNO3/c12-2-1-3-13-10(14)6-4-8-9(16-8)5-7(6)11(13)15/h6-9H,1-5H2
InChIKeyJCMOAGXLADNIKY-UHFFFAOYSA-N
MW243.69 g/mol
LogP0.78
Rot. Bonds3

About 4-(3-chloropropyl)-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione

4-(3-chloropropyl)-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione (PubChem CID 86637149) has the molecular formula C11H14ClNO3 and a molecular weight of 243.69 g/mol. Its IUPAC name is 4-(3-chloropropyl)-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione.

Molecular Properties

Compound Name4-(3-chloropropyl)-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione
PubChem CID86637149
Molecular FormulaC11H14ClNO3
Molecular Weight243.69 g/mol
Exact Mass243.07
IUPAC Name4-(3-chloropropyl)-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione
SMILESO=C1C2CC3OC3CC2C(=O)N1CCCCl
InChIInChI=1S/C11H14ClNO3/c12-2-1-3-13-10(14)6-4-8-9(16-8)5-7(6)11(13)15/h6-9H,1-5H2
InChIKeyJCMOAGXLADNIKY-UHFFFAOYSA-N
XLogP0.78
TPSA49.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.69
LogP ≤ 50.78
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloropropyl)-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione?
The IUPAC name of 4-(3-chloropropyl)-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione (CID 86637149) is 4-(3-chloropropyl)-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione.
What is the SMILES notation for 4-(3-chloropropyl)-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione?
The canonical SMILES for 4-(3-chloropropyl)-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione is O=C1C2CC3OC3CC2C(=O)N1CCCCl.
What is the InChIKey of 4-(3-chloropropyl)-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione?
The InChIKey is JCMOAGXLADNIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO3/c12-2-1-3-13-10(14)6-4-8-9(16-8)5-7(6)11(13)15/h6-9H,1-5H2.
What are the key properties of 4-(3-chloropropyl)-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione?
4-(3-chloropropyl)-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione has a molecular weight of 243.69 g/mol, XLogP of 0.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloropropyl)-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione is sourced from PubChem (CID 86637149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).