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

C15H7Cl4NO2 — CID 1047123

IUPAC4,5,6,7-tetrachloro-2-(4-methylphenyl)isoindole-1,3-dione
SMILESCc1ccc(N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)cc1
InChIInChI=1S/C15H7Cl4NO2/c1-6-2-4-7(5-3-6)20-14(21)8-9(15(20)22)11(17)13(19)12(18)10(8)16/h2-5H,1H3
InChIKeyIAUZEQNFBSIHQK-UHFFFAOYSA-N
MW375.04 g/mol
LogP5.41
Rot. Bonds1

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

4,5,6,7-tetrachloro-2-(4-methylphenyl)isoindole-1,3-dione (PubChem CID 1047123) has the molecular formula C15H7Cl4NO2 and a molecular weight of 375.04 g/mol. Its IUPAC name is 4,5,6,7-tetrachloro-2-(4-methylphenyl)isoindole-1,3-dione.

Molecular Properties

Compound Name4,5,6,7-tetrachloro-2-(4-methylphenyl)isoindole-1,3-dione
PubChem CID1047123
Molecular FormulaC15H7Cl4NO2
Molecular Weight375.04 g/mol
Exact Mass372.92
IUPAC Name4,5,6,7-tetrachloro-2-(4-methylphenyl)isoindole-1,3-dione
SMILESCc1ccc(N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)cc1
InChIInChI=1S/C15H7Cl4NO2/c1-6-2-4-7(5-3-6)20-14(21)8-9(15(20)22)11(17)13(19)12(18)10(8)16/h2-5H,1H3
InChIKeyIAUZEQNFBSIHQK-UHFFFAOYSA-N
XLogP5.41
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.04
LogP ≤ 55.41
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-(4-methylphenyl)isoindole-1,3-dione?
The IUPAC name of 4,5,6,7-tetrachloro-2-(4-methylphenyl)isoindole-1,3-dione (CID 1047123) is 4,5,6,7-tetrachloro-2-(4-methylphenyl)isoindole-1,3-dione.
What is the SMILES notation for 4,5,6,7-tetrachloro-2-(4-methylphenyl)isoindole-1,3-dione?
The canonical SMILES for 4,5,6,7-tetrachloro-2-(4-methylphenyl)isoindole-1,3-dione is Cc1ccc(N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)cc1.
What is the InChIKey of 4,5,6,7-tetrachloro-2-(4-methylphenyl)isoindole-1,3-dione?
The InChIKey is IAUZEQNFBSIHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7Cl4NO2/c1-6-2-4-7(5-3-6)20-14(21)8-9(15(20)22)11(17)13(19)12(18)10(8)16/h2-5H,1H3.
What are the key properties of 4,5,6,7-tetrachloro-2-(4-methylphenyl)isoindole-1,3-dione?
4,5,6,7-tetrachloro-2-(4-methylphenyl)isoindole-1,3-dione has a molecular weight of 375.04 g/mol, XLogP of 5.41, 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-(4-methylphenyl)isoindole-1,3-dione is sourced from PubChem (CID 1047123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).