1,7,8,9,10,10-hexachlorotricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C10H4Cl6O2 — CID 160936435

IUPAC1,7,8,9,10,10-hexachlorotricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1CC(=O)C2C1C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl
InChIInChI=1S/C10H4Cl6O2/c11-6-7(12)9(14)5-3(18)1-2(17)4(5)8(6,13)10(9,15)16/h4-5H,1H2
InChIKeySTYBRMWECWFQCB-UHFFFAOYSA-N
MW368.86 g/mol
LogP3.61
Rot. Bonds

About 1,7,8,9,10,10-hexachlorotricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

1,7,8,9,10,10-hexachlorotricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 160936435) has the molecular formula C10H4Cl6O2 and a molecular weight of 368.86 g/mol. Its IUPAC name is 1,7,8,9,10,10-hexachlorotricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name1,7,8,9,10,10-hexachlorotricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID160936435
Molecular FormulaC10H4Cl6O2
Molecular Weight368.86 g/mol
Exact Mass365.83
IUPAC Name1,7,8,9,10,10-hexachlorotricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1CC(=O)C2C1C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl
InChIInChI=1S/C10H4Cl6O2/c11-6-7(12)9(14)5-3(18)1-2(17)4(5)8(6,13)10(9,15)16/h4-5H,1H2
InChIKeySTYBRMWECWFQCB-UHFFFAOYSA-N
XLogP3.61
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.86
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,7,8,9,10,10-hexachlorotricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 1,7,8,9,10,10-hexachlorotricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 160936435) is 1,7,8,9,10,10-hexachlorotricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 1,7,8,9,10,10-hexachlorotricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 1,7,8,9,10,10-hexachlorotricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1CC(=O)C2C1C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl.
What is the InChIKey of 1,7,8,9,10,10-hexachlorotricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is STYBRMWECWFQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4Cl6O2/c11-6-7(12)9(14)5-3(18)1-2(17)4(5)8(6,13)10(9,15)16/h4-5H,1H2.
What are the key properties of 1,7,8,9,10,10-hexachlorotricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
1,7,8,9,10,10-hexachlorotricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 368.86 g/mol, XLogP of 3.61, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7,8,9,10,10-hexachlorotricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 160936435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).