1,4,5,7,7-pentachlorobicyclo[2.2.1]hept-2-ene

C7H5Cl5 — CID 19736081

IUPAC1,4,5,7,7-pentachlorobicyclo[2.2.1]hept-2-ene
SMILESClC1CC2(Cl)C=CC1(Cl)C2(Cl)Cl
InChIInChI=1S/C7H5Cl5/c8-4-3-5(9)1-2-6(4,10)7(5,11)12/h1-2,4H,3H2
InChIKeyQEQKSTSTIXJRDW-UHFFFAOYSA-N
MW266.38 g/mol
LogP3.70
Rot. Bonds

About 1,4,5,7,7-pentachlorobicyclo[2.2.1]hept-2-ene

1,4,5,7,7-pentachlorobicyclo[2.2.1]hept-2-ene (PubChem CID 19736081) has the molecular formula C7H5Cl5 and a molecular weight of 266.38 g/mol. Its IUPAC name is 1,4,5,7,7-pentachlorobicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name1,4,5,7,7-pentachlorobicyclo[2.2.1]hept-2-ene
PubChem CID19736081
Molecular FormulaC7H5Cl5
Molecular Weight266.38 g/mol
Exact Mass263.88
IUPAC Name1,4,5,7,7-pentachlorobicyclo[2.2.1]hept-2-ene
SMILESClC1CC2(Cl)C=CC1(Cl)C2(Cl)Cl
InChIInChI=1S/C7H5Cl5/c8-4-3-5(9)1-2-6(4,10)7(5,11)12/h1-2,4H,3H2
InChIKeyQEQKSTSTIXJRDW-UHFFFAOYSA-N
XLogP3.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1,4,5,7,7-pentachlorobicyclo[2.2.1]hept-2-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,4,5,7,7-pentachlorobicyclo[2.2.1]hept-2-ene?
The IUPAC name of 1,4,5,7,7-pentachlorobicyclo[2.2.1]hept-2-ene (CID 19736081) is 1,4,5,7,7-pentachlorobicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 1,4,5,7,7-pentachlorobicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 1,4,5,7,7-pentachlorobicyclo[2.2.1]hept-2-ene is ClC1CC2(Cl)C=CC1(Cl)C2(Cl)Cl.
What is the InChIKey of 1,4,5,7,7-pentachlorobicyclo[2.2.1]hept-2-ene?
The InChIKey is QEQKSTSTIXJRDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5Cl5/c8-4-3-5(9)1-2-6(4,10)7(5,11)12/h1-2,4H,3H2.
What are the key properties of 1,4,5,7,7-pentachlorobicyclo[2.2.1]hept-2-ene?
1,4,5,7,7-pentachlorobicyclo[2.2.1]hept-2-ene has a molecular weight of 266.38 g/mol, XLogP of 3.70, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,5,7,7-pentachlorobicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 19736081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).