1,1,2,4,5,5,5-heptachloropenta-1,3-diene

C5HCl7 — CID 131888490

IUPAC1,1,2,4,5,5,5-heptachloropenta-1,3-diene
SMILESClC(=CC(Cl)=C(Cl)Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C5HCl7/c6-2(4(8)9)1-3(7)5(10,11)12/h1H
InChIKeyUUVSXXORHFOJIF-UHFFFAOYSA-N
MW309.23 g/mol
LogP5.36
Rot. Bonds1

About 1,1,2,4,5,5,5-heptachloropenta-1,3-diene

1,1,2,4,5,5,5-heptachloropenta-1,3-diene (PubChem CID 131888490) has the molecular formula C5HCl7 and a molecular weight of 309.23 g/mol. Its IUPAC name is 1,1,2,4,5,5,5-heptachloropenta-1,3-diene.

Molecular Properties

Compound Name1,1,2,4,5,5,5-heptachloropenta-1,3-diene
PubChem CID131888490
Molecular FormulaC5HCl7
Molecular Weight309.23 g/mol
Exact Mass305.79
IUPAC Name1,1,2,4,5,5,5-heptachloropenta-1,3-diene
SMILESClC(=CC(Cl)=C(Cl)Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C5HCl7/c6-2(4(8)9)1-3(7)5(10,11)12/h1H
InChIKeyUUVSXXORHFOJIF-UHFFFAOYSA-N
XLogP5.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.23
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,4,5,5,5-heptachloropenta-1,3-diene?
The IUPAC name of 1,1,2,4,5,5,5-heptachloropenta-1,3-diene (CID 131888490) is 1,1,2,4,5,5,5-heptachloropenta-1,3-diene.
What is the SMILES notation for 1,1,2,4,5,5,5-heptachloropenta-1,3-diene?
The canonical SMILES for 1,1,2,4,5,5,5-heptachloropenta-1,3-diene is ClC(=CC(Cl)=C(Cl)Cl)C(Cl)(Cl)Cl.
What is the InChIKey of 1,1,2,4,5,5,5-heptachloropenta-1,3-diene?
The InChIKey is UUVSXXORHFOJIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5HCl7/c6-2(4(8)9)1-3(7)5(10,11)12/h1H.
What are the key properties of 1,1,2,4,5,5,5-heptachloropenta-1,3-diene?
1,1,2,4,5,5,5-heptachloropenta-1,3-diene has a molecular weight of 309.23 g/mol, XLogP of 5.36, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,4,5,5,5-heptachloropenta-1,3-diene is sourced from PubChem (CID 131888490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).