4,5,6,7-tetrachloro-2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]isoindole-1,3-dione

C13H7Cl4N3O3 — CID 56521713

IUPAC4,5,6,7-tetrachloro-2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]isoindole-1,3-dione
SMILESCCc1nc(CN2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)no1
InChIInChI=1S/C13H7Cl4N3O3/c1-2-5-18-4(19-23-5)3-20-12(21)6-7(13(20)22)9(15)11(17)10(16)8(6)14/h2-3H2,1H3
InChIKeyXJLAYOSWMUEBGK-UHFFFAOYSA-N
MW395.03 g/mol
LogP4.04
Rot. Bonds3

About 4,5,6,7-tetrachloro-2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]isoindole-1,3-dione

4,5,6,7-tetrachloro-2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]isoindole-1,3-dione (PubChem CID 56521713) has the molecular formula C13H7Cl4N3O3 and a molecular weight of 395.03 g/mol. Its IUPAC name is 4,5,6,7-tetrachloro-2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name4,5,6,7-tetrachloro-2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]isoindole-1,3-dione
PubChem CID56521713
Molecular FormulaC13H7Cl4N3O3
Molecular Weight395.03 g/mol
Exact Mass392.92
IUPAC Name4,5,6,7-tetrachloro-2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]isoindole-1,3-dione
SMILESCCc1nc(CN2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)no1
InChIInChI=1S/C13H7Cl4N3O3/c1-2-5-18-4(19-23-5)3-20-12(21)6-7(13(20)22)9(15)11(17)10(16)8(6)14/h2-3H2,1H3
InChIKeyXJLAYOSWMUEBGK-UHFFFAOYSA-N
XLogP4.04
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.03
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]isoindole-1,3-dione?
The IUPAC name of 4,5,6,7-tetrachloro-2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]isoindole-1,3-dione (CID 56521713) is 4,5,6,7-tetrachloro-2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]isoindole-1,3-dione.
What is the SMILES notation for 4,5,6,7-tetrachloro-2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]isoindole-1,3-dione?
The canonical SMILES for 4,5,6,7-tetrachloro-2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]isoindole-1,3-dione is CCc1nc(CN2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)no1.
What is the InChIKey of 4,5,6,7-tetrachloro-2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]isoindole-1,3-dione?
The InChIKey is XJLAYOSWMUEBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl4N3O3/c1-2-5-18-4(19-23-5)3-20-12(21)6-7(13(20)22)9(15)11(17)10(16)8(6)14/h2-3H2,1H3.
What are the key properties of 4,5,6,7-tetrachloro-2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]isoindole-1,3-dione?
4,5,6,7-tetrachloro-2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]isoindole-1,3-dione has a molecular weight of 395.03 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrachloro-2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]isoindole-1,3-dione is sourced from PubChem (CID 56521713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).