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

C14H11Cl4NO3 — CID 43039048

IUPAC4,5,6,7-tetrachloro-2-(oxan-2-ylmethyl)isoindole-1,3-dione
SMILESO=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1CC1CCCCO1
InChIInChI=1S/C14H11Cl4NO3/c15-9-7-8(10(16)12(18)11(9)17)14(21)19(13(7)20)5-6-3-1-2-4-22-6/h6H,1-5H2
InChIKeyGVSBJHXEEMWUQX-UHFFFAOYSA-N
MW383.06 g/mol
LogP4.47
Rot. Bonds2

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

4,5,6,7-tetrachloro-2-(oxan-2-ylmethyl)isoindole-1,3-dione (PubChem CID 43039048) has the molecular formula C14H11Cl4NO3 and a molecular weight of 383.06 g/mol. Its IUPAC name is 4,5,6,7-tetrachloro-2-(oxan-2-ylmethyl)isoindole-1,3-dione.

Molecular Properties

Compound Name4,5,6,7-tetrachloro-2-(oxan-2-ylmethyl)isoindole-1,3-dione
PubChem CID43039048
Molecular FormulaC14H11Cl4NO3
Molecular Weight383.06 g/mol
Exact Mass380.95
IUPAC Name4,5,6,7-tetrachloro-2-(oxan-2-ylmethyl)isoindole-1,3-dione
SMILESO=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1CC1CCCCO1
InChIInChI=1S/C14H11Cl4NO3/c15-9-7-8(10(16)12(18)11(9)17)14(21)19(13(7)20)5-6-3-1-2-4-22-6/h6H,1-5H2
InChIKeyGVSBJHXEEMWUQX-UHFFFAOYSA-N
XLogP4.47
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.06
LogP ≤ 54.47
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-(oxan-2-ylmethyl)isoindole-1,3-dione?
The IUPAC name of 4,5,6,7-tetrachloro-2-(oxan-2-ylmethyl)isoindole-1,3-dione (CID 43039048) is 4,5,6,7-tetrachloro-2-(oxan-2-ylmethyl)isoindole-1,3-dione.
What is the SMILES notation for 4,5,6,7-tetrachloro-2-(oxan-2-ylmethyl)isoindole-1,3-dione?
The canonical SMILES for 4,5,6,7-tetrachloro-2-(oxan-2-ylmethyl)isoindole-1,3-dione is O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1CC1CCCCO1.
What is the InChIKey of 4,5,6,7-tetrachloro-2-(oxan-2-ylmethyl)isoindole-1,3-dione?
The InChIKey is GVSBJHXEEMWUQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl4NO3/c15-9-7-8(10(16)12(18)11(9)17)14(21)19(13(7)20)5-6-3-1-2-4-22-6/h6H,1-5H2.
What are the key properties of 4,5,6,7-tetrachloro-2-(oxan-2-ylmethyl)isoindole-1,3-dione?
4,5,6,7-tetrachloro-2-(oxan-2-ylmethyl)isoindole-1,3-dione has a molecular weight of 383.06 g/mol, XLogP of 4.47, 2 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-(oxan-2-ylmethyl)isoindole-1,3-dione is sourced from PubChem (CID 43039048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).