8,8-dichlorobicyclo[4.2.0]octa-1,3,5-trien-7-one

C8H4Cl2O — CID 13182754

IUPAC8,8-dichlorobicyclo[4.2.0]octa-1,3,5-trien-7-one
SMILESO=C1c2ccccc2C1(Cl)Cl
InChIInChI=1S/C8H4Cl2O/c9-8(10)6-4-2-1-3-5(6)7(8)11/h1-4H
InChIKeyBVOWPQMIXZHZGS-UHFFFAOYSA-N
MW187.03 g/mol
LogP2.51
Rot. Bonds

About 8,8-dichlorobicyclo[4.2.0]octa-1,3,5-trien-7-one

8,8-dichlorobicyclo[4.2.0]octa-1,3,5-trien-7-one (PubChem CID 13182754) has the molecular formula C8H4Cl2O and a molecular weight of 187.03 g/mol. Its IUPAC name is 8,8-dichlorobicyclo[4.2.0]octa-1,3,5-trien-7-one.

Molecular Properties

Compound Name8,8-dichlorobicyclo[4.2.0]octa-1,3,5-trien-7-one
PubChem CID13182754
Molecular FormulaC8H4Cl2O
Molecular Weight187.03 g/mol
Exact Mass185.96
IUPAC Name8,8-dichlorobicyclo[4.2.0]octa-1,3,5-trien-7-one
SMILESO=C1c2ccccc2C1(Cl)Cl
InChIInChI=1S/C8H4Cl2O/c9-8(10)6-4-2-1-3-5(6)7(8)11/h1-4H
InChIKeyBVOWPQMIXZHZGS-UHFFFAOYSA-N
XLogP2.51
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.03
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8,8-dichlorobicyclo[4.2.0]octa-1,3,5-trien-7-one?
The IUPAC name of 8,8-dichlorobicyclo[4.2.0]octa-1,3,5-trien-7-one (CID 13182754) is 8,8-dichlorobicyclo[4.2.0]octa-1,3,5-trien-7-one.
What is the SMILES notation for 8,8-dichlorobicyclo[4.2.0]octa-1,3,5-trien-7-one?
The canonical SMILES for 8,8-dichlorobicyclo[4.2.0]octa-1,3,5-trien-7-one is O=C1c2ccccc2C1(Cl)Cl.
What is the InChIKey of 8,8-dichlorobicyclo[4.2.0]octa-1,3,5-trien-7-one?
The InChIKey is BVOWPQMIXZHZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4Cl2O/c9-8(10)6-4-2-1-3-5(6)7(8)11/h1-4H.
What are the key properties of 8,8-dichlorobicyclo[4.2.0]octa-1,3,5-trien-7-one?
8,8-dichlorobicyclo[4.2.0]octa-1,3,5-trien-7-one has a molecular weight of 187.03 g/mol, XLogP of 2.51, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-dichlorobicyclo[4.2.0]octa-1,3,5-trien-7-one is sourced from PubChem (CID 13182754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).