7,7-dichlorobicyclo[4.1.0]hepta-2,4-diene

C7H6Cl2 — CID 45090741

IUPAC7,7-dichlorobicyclo[4.1.0]hepta-2,4-diene
SMILESClC1(Cl)C2C=CC=CC21
InChIInChI=1S/C7H6Cl2/c8-7(9)5-3-1-2-4-6(5)7/h1-6H
InChIKeyCXTPCQJHFKBAPM-UHFFFAOYSA-N
MW161.03 g/mol
LogP2.53
Rot. Bonds

About 7,7-dichlorobicyclo[4.1.0]hepta-2,4-diene

7,7-dichlorobicyclo[4.1.0]hepta-2,4-diene (PubChem CID 45090741) has the molecular formula C7H6Cl2 and a molecular weight of 161.03 g/mol. Its IUPAC name is 7,7-dichlorobicyclo[4.1.0]hepta-2,4-diene.

Molecular Properties

Compound Name7,7-dichlorobicyclo[4.1.0]hepta-2,4-diene
PubChem CID45090741
Molecular FormulaC7H6Cl2
Molecular Weight161.03 g/mol
Exact Mass159.98
IUPAC Name7,7-dichlorobicyclo[4.1.0]hepta-2,4-diene
SMILESClC1(Cl)C2C=CC=CC21
InChIInChI=1S/C7H6Cl2/c8-7(9)5-3-1-2-4-6(5)7/h1-6H
InChIKeyCXTPCQJHFKBAPM-UHFFFAOYSA-N
XLogP2.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.03
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 7,7-dichlorobicyclo[4.1.0]hepta-2,4-diene 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 7,7-dichlorobicyclo[4.1.0]hepta-2,4-diene?
The IUPAC name of 7,7-dichlorobicyclo[4.1.0]hepta-2,4-diene (CID 45090741) is 7,7-dichlorobicyclo[4.1.0]hepta-2,4-diene.
What is the SMILES notation for 7,7-dichlorobicyclo[4.1.0]hepta-2,4-diene?
The canonical SMILES for 7,7-dichlorobicyclo[4.1.0]hepta-2,4-diene is ClC1(Cl)C2C=CC=CC21.
What is the InChIKey of 7,7-dichlorobicyclo[4.1.0]hepta-2,4-diene?
The InChIKey is CXTPCQJHFKBAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6Cl2/c8-7(9)5-3-1-2-4-6(5)7/h1-6H.
What are the key properties of 7,7-dichlorobicyclo[4.1.0]hepta-2,4-diene?
7,7-dichlorobicyclo[4.1.0]hepta-2,4-diene has a molecular weight of 161.03 g/mol, XLogP of 2.53, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dichlorobicyclo[4.1.0]hepta-2,4-diene is sourced from PubChem (CID 45090741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).