1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-ene-2-carbaldehyde

C8H4Cl6O — CID 6432407

IUPAC1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-ene-2-carbaldehyde
SMILESO=CC1CC2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl
InChIInChI=1S/C8H4Cl6O/c9-4-5(10)7(12)3(2-15)1-6(4,11)8(7,13)14/h2-3H,1H2
InChIKeyJYYQMATWCIEKAT-UHFFFAOYSA-N
MW328.84 g/mol
LogP4.04
Rot. Bonds1

About 1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-ene-2-carbaldehyde

1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-ene-2-carbaldehyde (PubChem CID 6432407) has the molecular formula C8H4Cl6O and a molecular weight of 328.84 g/mol. Its IUPAC name is 1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-ene-2-carbaldehyde.

Molecular Properties

Compound Name1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-ene-2-carbaldehyde
PubChem CID6432407
Molecular FormulaC8H4Cl6O
Molecular Weight328.84 g/mol
Exact Mass325.84
IUPAC Name1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-ene-2-carbaldehyde
SMILESO=CC1CC2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl
InChIInChI=1S/C8H4Cl6O/c9-4-5(10)7(12)3(2-15)1-6(4,11)8(7,13)14/h2-3H,1H2
InChIKeyJYYQMATWCIEKAT-UHFFFAOYSA-N
XLogP4.04
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.84
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Endosulfan monoaldehyde
CID 23725107
1,4,5,6-Tetrachlorobicyclo[2.2.1]hept-5-ene-2-carbaldehyde
CID 227063
3-(1,4,5,6,7,7-Hexachlorobicyclo[2.2.1]hept-5-en-2-yl)prop-2-ynal
CID 129742898
1-[(1S,2R,4R)-1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl]ethanone
CID 56954676
1,4,5,6,7,7-Hexachloro-3-methylbicyclo[2.2.1]hept-5-ene-2-carbaldehyde
CID 74109123
1-(1,4,5,6,7,7-Hexachlorobicyclo[2.2.1]hept-5-en-2-yl)ethanone
CID 76447092
1-[(1R,2S,4R)-1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl]ethanone
CID 99941504
1-[(1R,2R,4R)-1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl]ethanone
CID 99941507
1-[(1R,2S,4S)-1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl]ethanone
CID 99941508

Frequently Asked Questions

What is the IUPAC name of 1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-ene-2-carbaldehyde?
The IUPAC name of 1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-ene-2-carbaldehyde (CID 6432407) is 1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-ene-2-carbaldehyde.
What is the SMILES notation for 1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-ene-2-carbaldehyde?
The canonical SMILES for 1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-ene-2-carbaldehyde is O=CC1CC2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl.
What is the InChIKey of 1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-ene-2-carbaldehyde?
The InChIKey is JYYQMATWCIEKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4Cl6O/c9-4-5(10)7(12)3(2-15)1-6(4,11)8(7,13)14/h2-3H,1H2.
What are the key properties of 1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-ene-2-carbaldehyde?
1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-ene-2-carbaldehyde has a molecular weight of 328.84 g/mol, XLogP of 4.04, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-ene-2-carbaldehyde is sourced from PubChem (CID 6432407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).