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

C8H7Cl3 — CID 23270983

IUPAC(1S,2S,4S,5S)-1,6,7-trichlorotricyclo[3.2.1.02,4]oct-6-ene
SMILESClC1=C(Cl)[C@]2(Cl)C[C@H]1[C@@H]1C[C@@H]12
InChIInChI=1S/C8H7Cl3/c9-6-4-2-8(11,7(6)10)5-1-3(4)5/h3-5H,1-2H2/t3-,4-,5-,8-/m0/s1
InChIKeyHVGAOBCQMLSXQT-RGDLXGNYSA-N
MW209.50 g/mol
LogP3.32
Rot. Bonds

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

(1S,2S,4S,5S)-1,6,7-trichlorotricyclo[3.2.1.02,4]oct-6-ene (PubChem CID 23270983) has the molecular formula C8H7Cl3 and a molecular weight of 209.50 g/mol. Its IUPAC name is (1S,2S,4S,5S)-1,6,7-trichlorotricyclo[3.2.1.02,4]oct-6-ene.

Molecular Properties

Compound Name(1S,2S,4S,5S)-1,6,7-trichlorotricyclo[3.2.1.02,4]oct-6-ene
PubChem CID23270983
Molecular FormulaC8H7Cl3
Molecular Weight209.50 g/mol
Exact Mass207.96
IUPAC Name(1S,2S,4S,5S)-1,6,7-trichlorotricyclo[3.2.1.02,4]oct-6-ene
SMILESClC1=C(Cl)[C@]2(Cl)C[C@H]1[C@@H]1C[C@@H]12
InChIInChI=1S/C8H7Cl3/c9-6-4-2-8(11,7(6)10)5-1-3(4)5/h3-5H,1-2H2/t3-,4-,5-,8-/m0/s1
InChIKeyHVGAOBCQMLSXQT-RGDLXGNYSA-N
XLogP3.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.50
LogP ≤ 53.32
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 (1S,2S,4S,5S)-1,6,7-trichlorotricyclo[3.2.1.02,4]oct-6-ene?
The IUPAC name of (1S,2S,4S,5S)-1,6,7-trichlorotricyclo[3.2.1.02,4]oct-6-ene (CID 23270983) is (1S,2S,4S,5S)-1,6,7-trichlorotricyclo[3.2.1.02,4]oct-6-ene.
What is the SMILES notation for (1S,2S,4S,5S)-1,6,7-trichlorotricyclo[3.2.1.02,4]oct-6-ene?
The canonical SMILES for (1S,2S,4S,5S)-1,6,7-trichlorotricyclo[3.2.1.02,4]oct-6-ene is ClC1=C(Cl)[C@]2(Cl)C[C@H]1[C@@H]1C[C@@H]12.
What is the InChIKey of (1S,2S,4S,5S)-1,6,7-trichlorotricyclo[3.2.1.02,4]oct-6-ene?
The InChIKey is HVGAOBCQMLSXQT-RGDLXGNYSA-N. The full InChI is InChI=1S/C8H7Cl3/c9-6-4-2-8(11,7(6)10)5-1-3(4)5/h3-5H,1-2H2/t3-,4-,5-,8-/m0/s1.
What are the key properties of (1S,2S,4S,5S)-1,6,7-trichlorotricyclo[3.2.1.02,4]oct-6-ene?
(1S,2S,4S,5S)-1,6,7-trichlorotricyclo[3.2.1.02,4]oct-6-ene has a molecular weight of 209.50 g/mol, XLogP of 3.32, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,5S)-1,6,7-trichlorotricyclo[3.2.1.02,4]oct-6-ene is sourced from PubChem (CID 23270983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).