1,2,3,4,7,7-hexachloro-5-(chloromethyl)bicyclo[2.2.1]hept-2-ene

C8H5Cl7 — CID 134996065

IUPAC1,2,3,4,7,7-hexachloro-5-(chloromethyl)bicyclo[2.2.1]hept-2-ene
SMILESClCC1CC2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl
InChIInChI=1S/C8H5Cl7/c9-2-3-1-6(12)4(10)5(11)7(3,13)8(6,14)15/h3H,1-2H2
InChIKeyNEQZFZHYMHEMQO-UHFFFAOYSA-N
MW349.30 g/mol
LogP5.08
Rot. Bonds1

About 1,2,3,4,7,7-hexachloro-5-(chloromethyl)bicyclo[2.2.1]hept-2-ene

1,2,3,4,7,7-hexachloro-5-(chloromethyl)bicyclo[2.2.1]hept-2-ene (PubChem CID 134996065) has the molecular formula C8H5Cl7 and a molecular weight of 349.30 g/mol. Its IUPAC name is 1,2,3,4,7,7-hexachloro-5-(chloromethyl)bicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name1,2,3,4,7,7-hexachloro-5-(chloromethyl)bicyclo[2.2.1]hept-2-ene
PubChem CID134996065
Molecular FormulaC8H5Cl7
Molecular Weight349.30 g/mol
Exact Mass345.82
IUPAC Name1,2,3,4,7,7-hexachloro-5-(chloromethyl)bicyclo[2.2.1]hept-2-ene
SMILESClCC1CC2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl
InChIInChI=1S/C8H5Cl7/c9-2-3-1-6(12)4(10)5(11)7(3,13)8(6,14)15/h3H,1-2H2
InChIKeyNEQZFZHYMHEMQO-UHFFFAOYSA-N
XLogP5.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.30
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1,2,3,4,7,7-hexachloro-5-(chloromethyl)bicyclo[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 1,2,3,4,7,7-hexachloro-5-(chloromethyl)bicyclo[2.2.1]hept-2-ene?
The IUPAC name of 1,2,3,4,7,7-hexachloro-5-(chloromethyl)bicyclo[2.2.1]hept-2-ene (CID 134996065) is 1,2,3,4,7,7-hexachloro-5-(chloromethyl)bicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 1,2,3,4,7,7-hexachloro-5-(chloromethyl)bicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 1,2,3,4,7,7-hexachloro-5-(chloromethyl)bicyclo[2.2.1]hept-2-ene is ClCC1CC2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl.
What is the InChIKey of 1,2,3,4,7,7-hexachloro-5-(chloromethyl)bicyclo[2.2.1]hept-2-ene?
The InChIKey is NEQZFZHYMHEMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Cl7/c9-2-3-1-6(12)4(10)5(11)7(3,13)8(6,14)15/h3H,1-2H2.
What are the key properties of 1,2,3,4,7,7-hexachloro-5-(chloromethyl)bicyclo[2.2.1]hept-2-ene?
1,2,3,4,7,7-hexachloro-5-(chloromethyl)bicyclo[2.2.1]hept-2-ene has a molecular weight of 349.30 g/mol, XLogP of 5.08, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,7,7-hexachloro-5-(chloromethyl)bicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 134996065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).