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

C13H11Cl4NO3 — CID 24674794

IUPAC4,5,6,7-tetrachloro-2-(2-propan-2-yloxyethyl)isoindole-1,3-dione
SMILESCC(C)OCCN1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O
InChIInChI=1S/C13H11Cl4NO3/c1-5(2)21-4-3-18-12(19)6-7(13(18)20)9(15)11(17)10(16)8(6)14/h5H,3-4H2,1-2H3
InChIKeyVJUPRAFVDSZFGJ-UHFFFAOYSA-N
MW371.05 g/mol
LogP4.32
Rot. Bonds4

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

4,5,6,7-tetrachloro-2-(2-propan-2-yloxyethyl)isoindole-1,3-dione (PubChem CID 24674794) has the molecular formula C13H11Cl4NO3 and a molecular weight of 371.05 g/mol. Its IUPAC name is 4,5,6,7-tetrachloro-2-(2-propan-2-yloxyethyl)isoindole-1,3-dione.

Molecular Properties

Compound Name4,5,6,7-tetrachloro-2-(2-propan-2-yloxyethyl)isoindole-1,3-dione
PubChem CID24674794
Molecular FormulaC13H11Cl4NO3
Molecular Weight371.05 g/mol
Exact Mass368.95
IUPAC Name4,5,6,7-tetrachloro-2-(2-propan-2-yloxyethyl)isoindole-1,3-dione
SMILESCC(C)OCCN1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O
InChIInChI=1S/C13H11Cl4NO3/c1-5(2)21-4-3-18-12(19)6-7(13(18)20)9(15)11(17)10(16)8(6)14/h5H,3-4H2,1-2H3
InChIKeyVJUPRAFVDSZFGJ-UHFFFAOYSA-N
XLogP4.32
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.05
LogP ≤ 54.32
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-propan-2-yloxyethyl)isoindole-1,3-dione?
The IUPAC name of 4,5,6,7-tetrachloro-2-(2-propan-2-yloxyethyl)isoindole-1,3-dione (CID 24674794) is 4,5,6,7-tetrachloro-2-(2-propan-2-yloxyethyl)isoindole-1,3-dione.
What is the SMILES notation for 4,5,6,7-tetrachloro-2-(2-propan-2-yloxyethyl)isoindole-1,3-dione?
The canonical SMILES for 4,5,6,7-tetrachloro-2-(2-propan-2-yloxyethyl)isoindole-1,3-dione is CC(C)OCCN1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O.
What is the InChIKey of 4,5,6,7-tetrachloro-2-(2-propan-2-yloxyethyl)isoindole-1,3-dione?
The InChIKey is VJUPRAFVDSZFGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl4NO3/c1-5(2)21-4-3-18-12(19)6-7(13(18)20)9(15)11(17)10(16)8(6)14/h5H,3-4H2,1-2H3.
What are the key properties of 4,5,6,7-tetrachloro-2-(2-propan-2-yloxyethyl)isoindole-1,3-dione?
4,5,6,7-tetrachloro-2-(2-propan-2-yloxyethyl)isoindole-1,3-dione has a molecular weight of 371.05 g/mol, XLogP of 4.32, 4 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-propan-2-yloxyethyl)isoindole-1,3-dione is sourced from PubChem (CID 24674794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).