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

C12H12ClNO2 — CID 594931

IUPAC2-(4-chlorobutyl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCCl
InChIInChI=1S/C12H12ClNO2/c13-7-3-4-8-14-11(15)9-5-1-2-6-10(9)12(14)16/h1-2,5-6H,3-4,7-8H2
InChIKeyWUXVKQNZTXLHLL-UHFFFAOYSA-N
MW237.69 g/mol
LogP2.30
Rot. Bonds4

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

2-(4-chlorobutyl)isoindole-1,3-dione (PubChem CID 594931) has the molecular formula C12H12ClNO2 and a molecular weight of 237.69 g/mol. Its IUPAC name is 2-(4-chlorobutyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(4-chlorobutyl)isoindole-1,3-dione
PubChem CID594931
Molecular FormulaC12H12ClNO2
Molecular Weight237.69 g/mol
Exact Mass237.06
IUPAC Name2-(4-chlorobutyl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCCl
InChIInChI=1S/C12H12ClNO2/c13-7-3-4-8-14-11(15)9-5-1-2-6-10(9)12(14)16/h1-2,5-6H,3-4,7-8H2
InChIKeyWUXVKQNZTXLHLL-UHFFFAOYSA-N
XLogP2.30
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.69
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(4-chlorobutyl)isoindole-1,3-dione?
The IUPAC name of 2-(4-chlorobutyl)isoindole-1,3-dione (CID 594931) is 2-(4-chlorobutyl)isoindole-1,3-dione.
What is the SMILES notation for 2-(4-chlorobutyl)isoindole-1,3-dione?
The canonical SMILES for 2-(4-chlorobutyl)isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCCCl.
What is the InChIKey of 2-(4-chlorobutyl)isoindole-1,3-dione?
The InChIKey is WUXVKQNZTXLHLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO2/c13-7-3-4-8-14-11(15)9-5-1-2-6-10(9)12(14)16/h1-2,5-6H,3-4,7-8H2.
What are the key properties of 2-(4-chlorobutyl)isoindole-1,3-dione?
2-(4-chlorobutyl)isoindole-1,3-dione has a molecular weight of 237.69 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorobutyl)isoindole-1,3-dione is sourced from PubChem (CID 594931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).