7,7-dichlorobicyclo[4.1.0]heptan-2-one

C7H8Cl2O — CID 13122871

IUPAC7,7-dichlorobicyclo[4.1.0]heptan-2-one
SMILESO=C1CCCC2C1C2(Cl)Cl
InChIInChI=1S/C7H8Cl2O/c8-7(9)4-2-1-3-5(10)6(4)7/h4,6H,1-3H2
InChIKeyDUPNMSFQEBPXHS-UHFFFAOYSA-N
MW179.05 g/mol
LogP2.16
Rot. Bonds

About 7,7-dichlorobicyclo[4.1.0]heptan-2-one

7,7-dichlorobicyclo[4.1.0]heptan-2-one (PubChem CID 13122871) has the molecular formula C7H8Cl2O and a molecular weight of 179.05 g/mol. Its IUPAC name is 7,7-dichlorobicyclo[4.1.0]heptan-2-one.

Molecular Properties

Compound Name7,7-dichlorobicyclo[4.1.0]heptan-2-one
PubChem CID13122871
Molecular FormulaC7H8Cl2O
Molecular Weight179.05 g/mol
Exact Mass178.00
IUPAC Name7,7-dichlorobicyclo[4.1.0]heptan-2-one
SMILESO=C1CCCC2C1C2(Cl)Cl
InChIInChI=1S/C7H8Cl2O/c8-7(9)4-2-1-3-5(10)6(4)7/h4,6H,1-3H2
InChIKeyDUPNMSFQEBPXHS-UHFFFAOYSA-N
XLogP2.16
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.05
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 7,7-dichlorobicyclo[4.1.0]heptan-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 7,7-dichlorobicyclo[4.1.0]heptan-2-one?
The IUPAC name of 7,7-dichlorobicyclo[4.1.0]heptan-2-one (CID 13122871) is 7,7-dichlorobicyclo[4.1.0]heptan-2-one.
What is the SMILES notation for 7,7-dichlorobicyclo[4.1.0]heptan-2-one?
The canonical SMILES for 7,7-dichlorobicyclo[4.1.0]heptan-2-one is O=C1CCCC2C1C2(Cl)Cl.
What is the InChIKey of 7,7-dichlorobicyclo[4.1.0]heptan-2-one?
The InChIKey is DUPNMSFQEBPXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8Cl2O/c8-7(9)4-2-1-3-5(10)6(4)7/h4,6H,1-3H2.
What are the key properties of 7,7-dichlorobicyclo[4.1.0]heptan-2-one?
7,7-dichlorobicyclo[4.1.0]heptan-2-one has a molecular weight of 179.05 g/mol, XLogP of 2.16, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dichlorobicyclo[4.1.0]heptan-2-one is sourced from PubChem (CID 13122871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).