3,3-dichloro-4-phenyloxetan-2-one

C9H6Cl2O2 — CID 12622625

IUPAC3,3-dichloro-4-phenyloxetan-2-one
SMILESO=C1OC(c2ccccc2)C1(Cl)Cl
InChIInChI=1S/C9H6Cl2O2/c10-9(11)7(13-8(9)12)6-4-2-1-3-5-6/h1-5,7H
InChIKeyIHTCITKUDSYPRV-UHFFFAOYSA-N
MW217.05 g/mol
LogP2.46
Rot. Bonds1

About 3,3-dichloro-4-phenyloxetan-2-one

3,3-dichloro-4-phenyloxetan-2-one (PubChem CID 12622625) has the molecular formula C9H6Cl2O2 and a molecular weight of 217.05 g/mol. Its IUPAC name is 3,3-dichloro-4-phenyloxetan-2-one.

Molecular Properties

Compound Name3,3-dichloro-4-phenyloxetan-2-one
PubChem CID12622625
Molecular FormulaC9H6Cl2O2
Molecular Weight217.05 g/mol
Exact Mass215.97
IUPAC Name3,3-dichloro-4-phenyloxetan-2-one
SMILESO=C1OC(c2ccccc2)C1(Cl)Cl
InChIInChI=1S/C9H6Cl2O2/c10-9(11)7(13-8(9)12)6-4-2-1-3-5-6/h1-5,7H
InChIKeyIHTCITKUDSYPRV-UHFFFAOYSA-N
XLogP2.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.05
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-dichloro-4-phenyloxetan-2-one?
The IUPAC name of 3,3-dichloro-4-phenyloxetan-2-one (CID 12622625) is 3,3-dichloro-4-phenyloxetan-2-one.
What is the SMILES notation for 3,3-dichloro-4-phenyloxetan-2-one?
The canonical SMILES for 3,3-dichloro-4-phenyloxetan-2-one is O=C1OC(c2ccccc2)C1(Cl)Cl.
What is the InChIKey of 3,3-dichloro-4-phenyloxetan-2-one?
The InChIKey is IHTCITKUDSYPRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl2O2/c10-9(11)7(13-8(9)12)6-4-2-1-3-5-6/h1-5,7H.
What are the key properties of 3,3-dichloro-4-phenyloxetan-2-one?
3,3-dichloro-4-phenyloxetan-2-one has a molecular weight of 217.05 g/mol, XLogP of 2.46, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dichloro-4-phenyloxetan-2-one is sourced from PubChem (CID 12622625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).