1,7,8,9,10,10-hexachloro-4-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C12H7Cl6NO2 — CID 78789632

IUPAC1,7,8,9,10,10-hexachloro-4-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESC=CCN1C(=O)C2C(C1=O)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl
InChIInChI=1S/C12H7Cl6NO2/c1-2-3-19-8(20)4-5(9(19)21)11(16)7(14)6(13)10(4,15)12(11,17)18/h2,4-5H,1,3H2
InChIKeyVZBSRSFWANBSKW-UHFFFAOYSA-N
MW409.91 g/mol
LogP3.62
Rot. Bonds2

About 1,7,8,9,10,10-hexachloro-4-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

1,7,8,9,10,10-hexachloro-4-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 78789632) has the molecular formula C12H7Cl6NO2 and a molecular weight of 409.91 g/mol. Its IUPAC name is 1,7,8,9,10,10-hexachloro-4-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name1,7,8,9,10,10-hexachloro-4-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID78789632
Molecular FormulaC12H7Cl6NO2
Molecular Weight409.91 g/mol
Exact Mass406.86
IUPAC Name1,7,8,9,10,10-hexachloro-4-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESC=CCN1C(=O)C2C(C1=O)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl
InChIInChI=1S/C12H7Cl6NO2/c1-2-3-19-8(20)4-5(9(19)21)11(16)7(14)6(13)10(4,15)12(11,17)18/h2,4-5H,1,3H2
InChIKeyVZBSRSFWANBSKW-UHFFFAOYSA-N
XLogP3.62
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.91
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,7,8,9,10,10-hexachloro-4-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 1,7,8,9,10,10-hexachloro-4-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 78789632) is 1,7,8,9,10,10-hexachloro-4-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 1,7,8,9,10,10-hexachloro-4-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 1,7,8,9,10,10-hexachloro-4-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is C=CCN1C(=O)C2C(C1=O)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl.
What is the InChIKey of 1,7,8,9,10,10-hexachloro-4-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is VZBSRSFWANBSKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Cl6NO2/c1-2-3-19-8(20)4-5(9(19)21)11(16)7(14)6(13)10(4,15)12(11,17)18/h2,4-5H,1,3H2.
What are the key properties of 1,7,8,9,10,10-hexachloro-4-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
1,7,8,9,10,10-hexachloro-4-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 409.91 g/mol, XLogP of 3.62, 2 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-hexachloro-4-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 78789632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).