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

C14H3Cl6NO2 — CID 3396837

IUPAC4,5,6,7-tetrachloro-2-(2,5-dichlorophenyl)isoindole-1,3-dione
SMILESO=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1c1cc(Cl)ccc1Cl
InChIInChI=1S/C14H3Cl6NO2/c15-4-1-2-5(16)6(3-4)21-13(22)7-8(14(21)23)10(18)12(20)11(19)9(7)17/h1-3H
InChIKeyJVKFTKQSLDVJJV-UHFFFAOYSA-N
MW429.90 g/mol
LogP6.41
Rot. Bonds1

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

4,5,6,7-tetrachloro-2-(2,5-dichlorophenyl)isoindole-1,3-dione (PubChem CID 3396837) has the molecular formula C14H3Cl6NO2 and a molecular weight of 429.90 g/mol. Its IUPAC name is 4,5,6,7-tetrachloro-2-(2,5-dichlorophenyl)isoindole-1,3-dione.

Molecular Properties

Compound Name4,5,6,7-tetrachloro-2-(2,5-dichlorophenyl)isoindole-1,3-dione
PubChem CID3396837
Molecular FormulaC14H3Cl6NO2
Molecular Weight429.90 g/mol
Exact Mass426.83
IUPAC Name4,5,6,7-tetrachloro-2-(2,5-dichlorophenyl)isoindole-1,3-dione
SMILESO=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1c1cc(Cl)ccc1Cl
InChIInChI=1S/C14H3Cl6NO2/c15-4-1-2-5(16)6(3-4)21-13(22)7-8(14(21)23)10(18)12(20)11(19)9(7)17/h1-3H
InChIKeyJVKFTKQSLDVJJV-UHFFFAOYSA-N
XLogP6.41
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.90
LogP ≤ 56.41
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-(2,5-dichlorophenyl)isoindole-1,3-dione?
The IUPAC name of 4,5,6,7-tetrachloro-2-(2,5-dichlorophenyl)isoindole-1,3-dione (CID 3396837) is 4,5,6,7-tetrachloro-2-(2,5-dichlorophenyl)isoindole-1,3-dione.
What is the SMILES notation for 4,5,6,7-tetrachloro-2-(2,5-dichlorophenyl)isoindole-1,3-dione?
The canonical SMILES for 4,5,6,7-tetrachloro-2-(2,5-dichlorophenyl)isoindole-1,3-dione is O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1c1cc(Cl)ccc1Cl.
What is the InChIKey of 4,5,6,7-tetrachloro-2-(2,5-dichlorophenyl)isoindole-1,3-dione?
The InChIKey is JVKFTKQSLDVJJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H3Cl6NO2/c15-4-1-2-5(16)6(3-4)21-13(22)7-8(14(21)23)10(18)12(20)11(19)9(7)17/h1-3H.
What are the key properties of 4,5,6,7-tetrachloro-2-(2,5-dichlorophenyl)isoindole-1,3-dione?
4,5,6,7-tetrachloro-2-(2,5-dichlorophenyl)isoindole-1,3-dione has a molecular weight of 429.90 g/mol, XLogP of 6.41, 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-(2,5-dichlorophenyl)isoindole-1,3-dione is sourced from PubChem (CID 3396837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).