3,3-dichlorobicyclo[2.2.0]hexan-2-one

C6H6Cl2O — CID 12856941

IUPAC3,3-dichlorobicyclo[2.2.0]hexan-2-one
SMILESO=C1C2CCC2C1(Cl)Cl
InChIInChI=1S/C6H6Cl2O/c7-6(8)4-2-1-3(4)5(6)9/h3-4H,1-2H2
InChIKeyGIKGYTSKYZXSOL-UHFFFAOYSA-N
MW165.02 g/mol
LogP1.77
Rot. Bonds

About 3,3-dichlorobicyclo[2.2.0]hexan-2-one

3,3-dichlorobicyclo[2.2.0]hexan-2-one (PubChem CID 12856941) has the molecular formula C6H6Cl2O and a molecular weight of 165.02 g/mol. Its IUPAC name is 3,3-dichlorobicyclo[2.2.0]hexan-2-one.

Molecular Properties

Compound Name3,3-dichlorobicyclo[2.2.0]hexan-2-one
PubChem CID12856941
Molecular FormulaC6H6Cl2O
Molecular Weight165.02 g/mol
Exact Mass163.98
IUPAC Name3,3-dichlorobicyclo[2.2.0]hexan-2-one
SMILESO=C1C2CCC2C1(Cl)Cl
InChIInChI=1S/C6H6Cl2O/c7-6(8)4-2-1-3(4)5(6)9/h3-4H,1-2H2
InChIKeyGIKGYTSKYZXSOL-UHFFFAOYSA-N
XLogP1.77
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.02
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3,3-dichlorobicyclo[2.2.0]hexan-2-one 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 3,3-dichlorobicyclo[2.2.0]hexan-2-one?
The IUPAC name of 3,3-dichlorobicyclo[2.2.0]hexan-2-one (CID 12856941) is 3,3-dichlorobicyclo[2.2.0]hexan-2-one.
What is the SMILES notation for 3,3-dichlorobicyclo[2.2.0]hexan-2-one?
The canonical SMILES for 3,3-dichlorobicyclo[2.2.0]hexan-2-one is O=C1C2CCC2C1(Cl)Cl.
What is the InChIKey of 3,3-dichlorobicyclo[2.2.0]hexan-2-one?
The InChIKey is GIKGYTSKYZXSOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6Cl2O/c7-6(8)4-2-1-3(4)5(6)9/h3-4H,1-2H2.
What are the key properties of 3,3-dichlorobicyclo[2.2.0]hexan-2-one?
3,3-dichlorobicyclo[2.2.0]hexan-2-one has a molecular weight of 165.02 g/mol, XLogP of 1.77, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dichlorobicyclo[2.2.0]hexan-2-one is sourced from PubChem (CID 12856941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).