4-(2,3-dichloropropyl)isoindole-1,3-dione

C11H9Cl2NO2 — CID 21495742

IUPAC4-(2,3-dichloropropyl)isoindole-1,3-dione
SMILESO=C1NC(=O)c2c(CC(Cl)CCl)cccc21
InChIInChI=1S/C11H9Cl2NO2/c12-5-7(13)4-6-2-1-3-8-9(6)11(16)14-10(8)15/h1-3,7H,4-5H2,(H,14,15,16)
InChIKeyDBIYCSHXCAAGCR-UHFFFAOYSA-N
MW258.10 g/mol
LogP1.96
Rot. Bonds3

About 4-(2,3-dichloropropyl)isoindole-1,3-dione

4-(2,3-dichloropropyl)isoindole-1,3-dione (PubChem CID 21495742) has the molecular formula C11H9Cl2NO2 and a molecular weight of 258.10 g/mol. Its IUPAC name is 4-(2,3-dichloropropyl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-(2,3-dichloropropyl)isoindole-1,3-dione
PubChem CID21495742
Molecular FormulaC11H9Cl2NO2
Molecular Weight258.10 g/mol
Exact Mass257.00
IUPAC Name4-(2,3-dichloropropyl)isoindole-1,3-dione
SMILESO=C1NC(=O)c2c(CC(Cl)CCl)cccc21
InChIInChI=1S/C11H9Cl2NO2/c12-5-7(13)4-6-2-1-3-8-9(6)11(16)14-10(8)15/h1-3,7H,4-5H2,(H,14,15,16)
InChIKeyDBIYCSHXCAAGCR-UHFFFAOYSA-N
XLogP1.96
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.10
LogP ≤ 51.96
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-(2,3-dichloropropyl)isoindole-1,3-dione?
The IUPAC name of 4-(2,3-dichloropropyl)isoindole-1,3-dione (CID 21495742) is 4-(2,3-dichloropropyl)isoindole-1,3-dione.
What is the SMILES notation for 4-(2,3-dichloropropyl)isoindole-1,3-dione?
The canonical SMILES for 4-(2,3-dichloropropyl)isoindole-1,3-dione is O=C1NC(=O)c2c(CC(Cl)CCl)cccc21.
What is the InChIKey of 4-(2,3-dichloropropyl)isoindole-1,3-dione?
The InChIKey is DBIYCSHXCAAGCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2NO2/c12-5-7(13)4-6-2-1-3-8-9(6)11(16)14-10(8)15/h1-3,7H,4-5H2,(H,14,15,16).
What are the key properties of 4-(2,3-dichloropropyl)isoindole-1,3-dione?
4-(2,3-dichloropropyl)isoindole-1,3-dione has a molecular weight of 258.10 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dichloropropyl)isoindole-1,3-dione is sourced from PubChem (CID 21495742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).