(1R,2S,4R,5S)-1,5,6,7,8-pentachlorotricyclo[3.2.1.02,4]oct-6-ene

C8H5Cl5 — CID 23270991

IUPAC(1R,2S,4R,5S)-1,5,6,7,8-pentachlorotricyclo[3.2.1.02,4]oct-6-ene
SMILESClC1=C(Cl)[C@]2(Cl)C(Cl)[C@@]1(Cl)[C@@H]1C[C@@H]12
InChIInChI=1S/C8H5Cl5/c9-4-5(10)8(13)3-1-2(3)7(4,12)6(8)11/h2-3,6H,1H2/t2-,3+,6?,7-,8+
InChIKeyTXISATIFUJLEJH-MLOIRETQSA-N
MW278.39 g/mol
LogP3.90
Rot. Bonds

About (1R,2S,4R,5S)-1,5,6,7,8-pentachlorotricyclo[3.2.1.02,4]oct-6-ene

(1R,2S,4R,5S)-1,5,6,7,8-pentachlorotricyclo[3.2.1.02,4]oct-6-ene (PubChem CID 23270991) has the molecular formula C8H5Cl5 and a molecular weight of 278.39 g/mol. Its IUPAC name is (1R,2S,4R,5S)-1,5,6,7,8-pentachlorotricyclo[3.2.1.02,4]oct-6-ene.

Molecular Properties

Compound Name(1R,2S,4R,5S)-1,5,6,7,8-pentachlorotricyclo[3.2.1.02,4]oct-6-ene
PubChem CID23270991
Molecular FormulaC8H5Cl5
Molecular Weight278.39 g/mol
Exact Mass275.88
IUPAC Name(1R,2S,4R,5S)-1,5,6,7,8-pentachlorotricyclo[3.2.1.02,4]oct-6-ene
SMILESClC1=C(Cl)[C@]2(Cl)C(Cl)[C@@]1(Cl)[C@@H]1C[C@@H]12
InChIInChI=1S/C8H5Cl5/c9-4-5(10)8(13)3-1-2(3)7(4,12)6(8)11/h2-3,6H,1H2/t2-,3+,6?,7-,8+
InChIKeyTXISATIFUJLEJH-MLOIRETQSA-N
XLogP3.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R,5S)-1,5,6,7,8-pentachlorotricyclo[3.2.1.02,4]oct-6-ene?
The IUPAC name of (1R,2S,4R,5S)-1,5,6,7,8-pentachlorotricyclo[3.2.1.02,4]oct-6-ene (CID 23270991) is (1R,2S,4R,5S)-1,5,6,7,8-pentachlorotricyclo[3.2.1.02,4]oct-6-ene.
What is the SMILES notation for (1R,2S,4R,5S)-1,5,6,7,8-pentachlorotricyclo[3.2.1.02,4]oct-6-ene?
The canonical SMILES for (1R,2S,4R,5S)-1,5,6,7,8-pentachlorotricyclo[3.2.1.02,4]oct-6-ene is ClC1=C(Cl)[C@]2(Cl)C(Cl)[C@@]1(Cl)[C@@H]1C[C@@H]12.
What is the InChIKey of (1R,2S,4R,5S)-1,5,6,7,8-pentachlorotricyclo[3.2.1.02,4]oct-6-ene?
The InChIKey is TXISATIFUJLEJH-MLOIRETQSA-N. The full InChI is InChI=1S/C8H5Cl5/c9-4-5(10)8(13)3-1-2(3)7(4,12)6(8)11/h2-3,6H,1H2/t2-,3+,6?,7-,8+.
What are the key properties of (1R,2S,4R,5S)-1,5,6,7,8-pentachlorotricyclo[3.2.1.02,4]oct-6-ene?
(1R,2S,4R,5S)-1,5,6,7,8-pentachlorotricyclo[3.2.1.02,4]oct-6-ene has a molecular weight of 278.39 g/mol, XLogP of 3.90, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R,5S)-1,5,6,7,8-pentachlorotricyclo[3.2.1.02,4]oct-6-ene is sourced from PubChem (CID 23270991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).