4,5,6,7-tetrachloro-2-benzofuran-1,3-dione;hydrochloride

C8HCl5O3 — CID 172803944

IUPAC4,5,6,7-tetrachloro-2-benzofuran-1,3-dione;hydrochloride
SMILESCl.O=C1OC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c21
InChIInChI=1S/C8Cl4O3.ClH/c9-3-1-2(8(14)15-7(1)13)4(10)6(12)5(3)11;/h;1H
InChIKeyISGRWGXGIMSAKI-UHFFFAOYSA-N
MW322.36 g/mol
LogP4.03
Rot. Bonds

About 4,5,6,7-tetrachloro-2-benzofuran-1,3-dione;hydrochloride

4,5,6,7-tetrachloro-2-benzofuran-1,3-dione;hydrochloride (PubChem CID 172803944) has the molecular formula C8HCl5O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is 4,5,6,7-tetrachloro-2-benzofuran-1,3-dione;hydrochloride.

Molecular Properties

Compound Name4,5,6,7-tetrachloro-2-benzofuran-1,3-dione;hydrochloride
PubChem CID172803944
Molecular FormulaC8HCl5O3
Molecular Weight322.36 g/mol
Exact Mass319.84
IUPAC Name4,5,6,7-tetrachloro-2-benzofuran-1,3-dione;hydrochloride
SMILESCl.O=C1OC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c21
InChIInChI=1S/C8Cl4O3.ClH/c9-3-1-2(8(14)15-7(1)13)4(10)6(12)5(3)11;/h;1H
InChIKeyISGRWGXGIMSAKI-UHFFFAOYSA-N
XLogP4.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrachloro-2-benzofuran-1,3-dione;hydrochloride?
The IUPAC name of 4,5,6,7-tetrachloro-2-benzofuran-1,3-dione;hydrochloride (CID 172803944) is 4,5,6,7-tetrachloro-2-benzofuran-1,3-dione;hydrochloride.
What is the SMILES notation for 4,5,6,7-tetrachloro-2-benzofuran-1,3-dione;hydrochloride?
The canonical SMILES for 4,5,6,7-tetrachloro-2-benzofuran-1,3-dione;hydrochloride is Cl.O=C1OC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c21.
What is the InChIKey of 4,5,6,7-tetrachloro-2-benzofuran-1,3-dione;hydrochloride?
The InChIKey is ISGRWGXGIMSAKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8Cl4O3.ClH/c9-3-1-2(8(14)15-7(1)13)4(10)6(12)5(3)11;/h;1H.
What are the key properties of 4,5,6,7-tetrachloro-2-benzofuran-1,3-dione;hydrochloride?
4,5,6,7-tetrachloro-2-benzofuran-1,3-dione;hydrochloride has a molecular weight of 322.36 g/mol, XLogP of 4.03, 0 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-benzofuran-1,3-dione;hydrochloride is sourced from PubChem (CID 172803944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).