3,4-dichloro-2-(2-oxocyclohexyl)-2H-furan-5-one

C10H10Cl2O3 — CID 5050024

IUPAC3,4-dichloro-2-(2-oxocyclohexyl)-2H-furan-5-one
SMILESO=C1OC(C2CCCCC2=O)C(Cl)=C1Cl
InChIInChI=1S/C10H10Cl2O3/c11-7-8(12)10(14)15-9(7)5-3-1-2-4-6(5)13/h5,9H,1-4H2
InChIKeyBVTPNHNQOIOZQK-UHFFFAOYSA-N
MW249.09 g/mol
LogP2.36
Rot. Bonds1

About 3,4-dichloro-2-(2-oxocyclohexyl)-2H-furan-5-one

3,4-dichloro-2-(2-oxocyclohexyl)-2H-furan-5-one (PubChem CID 5050024) has the molecular formula C10H10Cl2O3 and a molecular weight of 249.09 g/mol. Its IUPAC name is 3,4-dichloro-2-(2-oxocyclohexyl)-2H-furan-5-one.

Molecular Properties

Compound Name3,4-dichloro-2-(2-oxocyclohexyl)-2H-furan-5-one
PubChem CID5050024
Molecular FormulaC10H10Cl2O3
Molecular Weight249.09 g/mol
Exact Mass248.00
IUPAC Name3,4-dichloro-2-(2-oxocyclohexyl)-2H-furan-5-one
SMILESO=C1OC(C2CCCCC2=O)C(Cl)=C1Cl
InChIInChI=1S/C10H10Cl2O3/c11-7-8(12)10(14)15-9(7)5-3-1-2-4-6(5)13/h5,9H,1-4H2
InChIKeyBVTPNHNQOIOZQK-UHFFFAOYSA-N
XLogP2.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.09
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-2-(2-oxocyclohexyl)-2H-furan-5-one?
The IUPAC name of 3,4-dichloro-2-(2-oxocyclohexyl)-2H-furan-5-one (CID 5050024) is 3,4-dichloro-2-(2-oxocyclohexyl)-2H-furan-5-one.
What is the SMILES notation for 3,4-dichloro-2-(2-oxocyclohexyl)-2H-furan-5-one?
The canonical SMILES for 3,4-dichloro-2-(2-oxocyclohexyl)-2H-furan-5-one is O=C1OC(C2CCCCC2=O)C(Cl)=C1Cl.
What is the InChIKey of 3,4-dichloro-2-(2-oxocyclohexyl)-2H-furan-5-one?
The InChIKey is BVTPNHNQOIOZQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Cl2O3/c11-7-8(12)10(14)15-9(7)5-3-1-2-4-6(5)13/h5,9H,1-4H2.
What are the key properties of 3,4-dichloro-2-(2-oxocyclohexyl)-2H-furan-5-one?
3,4-dichloro-2-(2-oxocyclohexyl)-2H-furan-5-one has a molecular weight of 249.09 g/mol, XLogP of 2.36, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-2-(2-oxocyclohexyl)-2H-furan-5-one is sourced from PubChem (CID 5050024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).