3-[(4-chlorophenyl)methyl]oxolane-2,5-dione

C11H9ClO3 — CID 20586611

IUPAC3-[(4-chlorophenyl)methyl]oxolane-2,5-dione
SMILESO=C1CC(Cc2ccc(Cl)cc2)C(=O)O1
InChIInChI=1S/C11H9ClO3/c12-9-3-1-7(2-4-9)5-8-6-10(13)15-11(8)14/h1-4,8H,5-6H2
InChIKeyCVKJJLKYLJDWDM-UHFFFAOYSA-N
MW224.64 g/mol
LogP1.97
Rot. Bonds2

About 3-[(4-chlorophenyl)methyl]oxolane-2,5-dione

3-[(4-chlorophenyl)methyl]oxolane-2,5-dione (PubChem CID 20586611) has the molecular formula C11H9ClO3 and a molecular weight of 224.64 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]oxolane-2,5-dione.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]oxolane-2,5-dione
PubChem CID20586611
Molecular FormulaC11H9ClO3
Molecular Weight224.64 g/mol
Exact Mass224.02
IUPAC Name3-[(4-chlorophenyl)methyl]oxolane-2,5-dione
SMILESO=C1CC(Cc2ccc(Cl)cc2)C(=O)O1
InChIInChI=1S/C11H9ClO3/c12-9-3-1-7(2-4-9)5-8-6-10(13)15-11(8)14/h1-4,8H,5-6H2
InChIKeyCVKJJLKYLJDWDM-UHFFFAOYSA-N
XLogP1.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.64
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]oxolane-2,5-dione?
The IUPAC name of 3-[(4-chlorophenyl)methyl]oxolane-2,5-dione (CID 20586611) is 3-[(4-chlorophenyl)methyl]oxolane-2,5-dione.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]oxolane-2,5-dione?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]oxolane-2,5-dione is O=C1CC(Cc2ccc(Cl)cc2)C(=O)O1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]oxolane-2,5-dione?
The InChIKey is CVKJJLKYLJDWDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClO3/c12-9-3-1-7(2-4-9)5-8-6-10(13)15-11(8)14/h1-4,8H,5-6H2.
What are the key properties of 3-[(4-chlorophenyl)methyl]oxolane-2,5-dione?
3-[(4-chlorophenyl)methyl]oxolane-2,5-dione has a molecular weight of 224.64 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]oxolane-2,5-dione is sourced from PubChem (CID 20586611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).