1,2,4,7-tetrachloro-8-methyldibenzofuran

C13H6Cl4O — CID 526437

IUPAC1,2,4,7-tetrachloro-8-methyldibenzofuran
SMILESCc1cc2c(cc1Cl)oc1c(Cl)cc(Cl)c(Cl)c12
InChIInChI=1S/C13H6Cl4O/c1-5-2-6-10(4-7(5)14)18-13-9(16)3-8(15)12(17)11(6)13/h2-4H,1H3
InChIKeyUDYXZXMKZCLBQE-UHFFFAOYSA-N
MW320.00 g/mol
LogP6.51
Rot. Bonds

About 1,2,4,7-tetrachloro-8-methyldibenzofuran

1,2,4,7-tetrachloro-8-methyldibenzofuran (PubChem CID 526437) has the molecular formula C13H6Cl4O and a molecular weight of 320.00 g/mol. Its IUPAC name is 1,2,4,7-tetrachloro-8-methyldibenzofuran.

Molecular Properties

Compound Name1,2,4,7-tetrachloro-8-methyldibenzofuran
PubChem CID526437
Molecular FormulaC13H6Cl4O
Molecular Weight320.00 g/mol
Exact Mass317.92
IUPAC Name1,2,4,7-tetrachloro-8-methyldibenzofuran
SMILESCc1cc2c(cc1Cl)oc1c(Cl)cc(Cl)c(Cl)c12
InChIInChI=1S/C13H6Cl4O/c1-5-2-6-10(4-7(5)14)18-13-9(16)3-8(15)12(17)11(6)13/h2-4H,1H3
InChIKeyUDYXZXMKZCLBQE-UHFFFAOYSA-N
XLogP6.51
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.00
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,4,7-tetrachloro-8-methyldibenzofuran?
The IUPAC name of 1,2,4,7-tetrachloro-8-methyldibenzofuran (CID 526437) is 1,2,4,7-tetrachloro-8-methyldibenzofuran.
What is the SMILES notation for 1,2,4,7-tetrachloro-8-methyldibenzofuran?
The canonical SMILES for 1,2,4,7-tetrachloro-8-methyldibenzofuran is Cc1cc2c(cc1Cl)oc1c(Cl)cc(Cl)c(Cl)c12.
What is the InChIKey of 1,2,4,7-tetrachloro-8-methyldibenzofuran?
The InChIKey is UDYXZXMKZCLBQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Cl4O/c1-5-2-6-10(4-7(5)14)18-13-9(16)3-8(15)12(17)11(6)13/h2-4H,1H3.
What are the key properties of 1,2,4,7-tetrachloro-8-methyldibenzofuran?
1,2,4,7-tetrachloro-8-methyldibenzofuran has a molecular weight of 320.00 g/mol, XLogP of 6.51, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4,7-tetrachloro-8-methyldibenzofuran is sourced from PubChem (CID 526437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).