4,5,6,7-tetrachloro-2-(4-chlorophenyl)isoindole-1,3-dione

C14H4Cl5NO2 — CID 3698133

IUPAC4,5,6,7-tetrachloro-2-(4-chlorophenyl)isoindole-1,3-dione
SMILESO=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C14H4Cl5NO2/c15-5-1-3-6(4-2-5)20-13(21)7-8(14(20)22)10(17)12(19)11(18)9(7)16/h1-4H
InChIKeyZLAHKCUEEYMHFP-UHFFFAOYSA-N
MW395.46 g/mol
LogP5.75
Rot. Bonds1

About 4,5,6,7-tetrachloro-2-(4-chlorophenyl)isoindole-1,3-dione

4,5,6,7-tetrachloro-2-(4-chlorophenyl)isoindole-1,3-dione (PubChem CID 3698133) has the molecular formula C14H4Cl5NO2 and a molecular weight of 395.46 g/mol. Its IUPAC name is 4,5,6,7-tetrachloro-2-(4-chlorophenyl)isoindole-1,3-dione.

Molecular Properties

Compound Name4,5,6,7-tetrachloro-2-(4-chlorophenyl)isoindole-1,3-dione
PubChem CID3698133
Molecular FormulaC14H4Cl5NO2
Molecular Weight395.46 g/mol
Exact Mass392.87
IUPAC Name4,5,6,7-tetrachloro-2-(4-chlorophenyl)isoindole-1,3-dione
SMILESO=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C14H4Cl5NO2/c15-5-1-3-6(4-2-5)20-13(21)7-8(14(20)22)10(17)12(19)11(18)9(7)16/h1-4H
InChIKeyZLAHKCUEEYMHFP-UHFFFAOYSA-N
XLogP5.75
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.46
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrachloro-2-(4-chlorophenyl)isoindole-1,3-dione?
The IUPAC name of 4,5,6,7-tetrachloro-2-(4-chlorophenyl)isoindole-1,3-dione (CID 3698133) is 4,5,6,7-tetrachloro-2-(4-chlorophenyl)isoindole-1,3-dione.
What is the SMILES notation for 4,5,6,7-tetrachloro-2-(4-chlorophenyl)isoindole-1,3-dione?
The canonical SMILES for 4,5,6,7-tetrachloro-2-(4-chlorophenyl)isoindole-1,3-dione is O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1c1ccc(Cl)cc1.
What is the InChIKey of 4,5,6,7-tetrachloro-2-(4-chlorophenyl)isoindole-1,3-dione?
The InChIKey is ZLAHKCUEEYMHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H4Cl5NO2/c15-5-1-3-6(4-2-5)20-13(21)7-8(14(20)22)10(17)12(19)11(18)9(7)16/h1-4H.
What are the key properties of 4,5,6,7-tetrachloro-2-(4-chlorophenyl)isoindole-1,3-dione?
4,5,6,7-tetrachloro-2-(4-chlorophenyl)isoindole-1,3-dione has a molecular weight of 395.46 g/mol, XLogP of 5.75, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrachloro-2-(4-chlorophenyl)isoindole-1,3-dione is sourced from PubChem (CID 3698133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).