2-(4-tert-butylphenyl)-5,6-dichloroisoindole-1,3-dione

C18H15Cl2NO2 — CID 2738103

IUPAC2-(4-tert-butylphenyl)-5,6-dichloroisoindole-1,3-dione
SMILESCC(C)(C)c1ccc(N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)cc1
InChIInChI=1S/C18H15Cl2NO2/c1-18(2,3)10-4-6-11(7-5-10)21-16(22)12-8-14(19)15(20)9-13(12)17(21)23/h4-9H,1-3H3
InChIKeyZDRLPDOEHAODIW-UHFFFAOYSA-N
MW348.23 g/mol
LogP5.09
Rot. Bonds1

About 2-(4-tert-butylphenyl)-5,6-dichloroisoindole-1,3-dione

2-(4-tert-butylphenyl)-5,6-dichloroisoindole-1,3-dione (PubChem CID 2738103) has the molecular formula C18H15Cl2NO2 and a molecular weight of 348.23 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-5,6-dichloroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-5,6-dichloroisoindole-1,3-dione
PubChem CID2738103
Molecular FormulaC18H15Cl2NO2
Molecular Weight348.23 g/mol
Exact Mass347.05
IUPAC Name2-(4-tert-butylphenyl)-5,6-dichloroisoindole-1,3-dione
SMILESCC(C)(C)c1ccc(N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)cc1
InChIInChI=1S/C18H15Cl2NO2/c1-18(2,3)10-4-6-11(7-5-10)21-16(22)12-8-14(19)15(20)9-13(12)17(21)23/h4-9H,1-3H3
InChIKeyZDRLPDOEHAODIW-UHFFFAOYSA-N
XLogP5.09
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.23
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-5,6-dichloroisoindole-1,3-dione?
The IUPAC name of 2-(4-tert-butylphenyl)-5,6-dichloroisoindole-1,3-dione (CID 2738103) is 2-(4-tert-butylphenyl)-5,6-dichloroisoindole-1,3-dione.
What is the SMILES notation for 2-(4-tert-butylphenyl)-5,6-dichloroisoindole-1,3-dione?
The canonical SMILES for 2-(4-tert-butylphenyl)-5,6-dichloroisoindole-1,3-dione is CC(C)(C)c1ccc(N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-5,6-dichloroisoindole-1,3-dione?
The InChIKey is ZDRLPDOEHAODIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2NO2/c1-18(2,3)10-4-6-11(7-5-10)21-16(22)12-8-14(19)15(20)9-13(12)17(21)23/h4-9H,1-3H3.
What are the key properties of 2-(4-tert-butylphenyl)-5,6-dichloroisoindole-1,3-dione?
2-(4-tert-butylphenyl)-5,6-dichloroisoindole-1,3-dione has a molecular weight of 348.23 g/mol, XLogP of 5.09, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-5,6-dichloroisoindole-1,3-dione is sourced from PubChem (CID 2738103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).