3,3-dichloro-4-[chloro(phenyl)methyl]oxolan-2-one

C11H9Cl3O2 — CID 12957226

IUPAC3,3-dichloro-4-[chloro(phenyl)methyl]oxolan-2-one
SMILESO=C1OCC(C(Cl)c2ccccc2)C1(Cl)Cl
InChIInChI=1S/C11H9Cl3O2/c12-9(7-4-2-1-3-5-7)8-6-16-10(15)11(8,13)14/h1-5,8-9H,6H2
InChIKeyFHVCOIULWGWYOB-UHFFFAOYSA-N
MW279.55 g/mol
LogP3.31
Rot. Bonds2

About 3,3-dichloro-4-[chloro(phenyl)methyl]oxolan-2-one

3,3-dichloro-4-[chloro(phenyl)methyl]oxolan-2-one (PubChem CID 12957226) has the molecular formula C11H9Cl3O2 and a molecular weight of 279.55 g/mol. Its IUPAC name is 3,3-dichloro-4-[chloro(phenyl)methyl]oxolan-2-one.

Molecular Properties

Compound Name3,3-dichloro-4-[chloro(phenyl)methyl]oxolan-2-one
PubChem CID12957226
Molecular FormulaC11H9Cl3O2
Molecular Weight279.55 g/mol
Exact Mass277.97
IUPAC Name3,3-dichloro-4-[chloro(phenyl)methyl]oxolan-2-one
SMILESO=C1OCC(C(Cl)c2ccccc2)C1(Cl)Cl
InChIInChI=1S/C11H9Cl3O2/c12-9(7-4-2-1-3-5-7)8-6-16-10(15)11(8,13)14/h1-5,8-9H,6H2
InChIKeyFHVCOIULWGWYOB-UHFFFAOYSA-N
XLogP3.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.55
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3,3-dichloro-4-[chloro(phenyl)methyl]oxolan-2-one?
The IUPAC name of 3,3-dichloro-4-[chloro(phenyl)methyl]oxolan-2-one (CID 12957226) is 3,3-dichloro-4-[chloro(phenyl)methyl]oxolan-2-one.
What is the SMILES notation for 3,3-dichloro-4-[chloro(phenyl)methyl]oxolan-2-one?
The canonical SMILES for 3,3-dichloro-4-[chloro(phenyl)methyl]oxolan-2-one is O=C1OCC(C(Cl)c2ccccc2)C1(Cl)Cl.
What is the InChIKey of 3,3-dichloro-4-[chloro(phenyl)methyl]oxolan-2-one?
The InChIKey is FHVCOIULWGWYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl3O2/c12-9(7-4-2-1-3-5-7)8-6-16-10(15)11(8,13)14/h1-5,8-9H,6H2.
What are the key properties of 3,3-dichloro-4-[chloro(phenyl)methyl]oxolan-2-one?
3,3-dichloro-4-[chloro(phenyl)methyl]oxolan-2-one has a molecular weight of 279.55 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dichloro-4-[chloro(phenyl)methyl]oxolan-2-one is sourced from PubChem (CID 12957226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).