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

C11H7Cl4NO3 — CID 22886500

IUPAC4,5,6,7-tetrachloro-2-(2-methoxyethyl)isoindole-1,3-dione
SMILESCOCCN1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O
InChIInChI=1S/C11H7Cl4NO3/c1-19-3-2-16-10(17)4-5(11(16)18)7(13)9(15)8(14)6(4)12/h2-3H2,1H3
InChIKeyFXTDPVZVJXFBFR-UHFFFAOYSA-N
MW342.99 g/mol
LogP3.54
Rot. Bonds3

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

4,5,6,7-tetrachloro-2-(2-methoxyethyl)isoindole-1,3-dione (PubChem CID 22886500) has the molecular formula C11H7Cl4NO3 and a molecular weight of 342.99 g/mol. Its IUPAC name is 4,5,6,7-tetrachloro-2-(2-methoxyethyl)isoindole-1,3-dione.

Molecular Properties

Compound Name4,5,6,7-tetrachloro-2-(2-methoxyethyl)isoindole-1,3-dione
PubChem CID22886500
Molecular FormulaC11H7Cl4NO3
Molecular Weight342.99 g/mol
Exact Mass340.92
IUPAC Name4,5,6,7-tetrachloro-2-(2-methoxyethyl)isoindole-1,3-dione
SMILESCOCCN1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O
InChIInChI=1S/C11H7Cl4NO3/c1-19-3-2-16-10(17)4-5(11(16)18)7(13)9(15)8(14)6(4)12/h2-3H2,1H3
InChIKeyFXTDPVZVJXFBFR-UHFFFAOYSA-N
XLogP3.54
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.99
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-methoxyethyl)isoindole-1,3-dione?
The IUPAC name of 4,5,6,7-tetrachloro-2-(2-methoxyethyl)isoindole-1,3-dione (CID 22886500) is 4,5,6,7-tetrachloro-2-(2-methoxyethyl)isoindole-1,3-dione.
What is the SMILES notation for 4,5,6,7-tetrachloro-2-(2-methoxyethyl)isoindole-1,3-dione?
The canonical SMILES for 4,5,6,7-tetrachloro-2-(2-methoxyethyl)isoindole-1,3-dione is COCCN1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O.
What is the InChIKey of 4,5,6,7-tetrachloro-2-(2-methoxyethyl)isoindole-1,3-dione?
The InChIKey is FXTDPVZVJXFBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7Cl4NO3/c1-19-3-2-16-10(17)4-5(11(16)18)7(13)9(15)8(14)6(4)12/h2-3H2,1H3.
What are the key properties of 4,5,6,7-tetrachloro-2-(2-methoxyethyl)isoindole-1,3-dione?
4,5,6,7-tetrachloro-2-(2-methoxyethyl)isoindole-1,3-dione has a molecular weight of 342.99 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrachloro-2-(2-methoxyethyl)isoindole-1,3-dione is sourced from PubChem (CID 22886500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).