6-(4-chlorophenyl)-2,2-dimethyl-1,3-dioxin-4-one

C12H11ClO3 — CID 5065311

IUPAC6-(4-chlorophenyl)-2,2-dimethyl-1,3-dioxin-4-one
SMILESCC1(C)OC(=O)C=C(c2ccc(Cl)cc2)O1
InChIInChI=1S/C12H11ClO3/c1-12(2)15-10(7-11(14)16-12)8-3-5-9(13)6-4-8/h3-7H,1-2H3
InChIKeyQHMDOQHDEADZFO-UHFFFAOYSA-N
MW238.67 g/mol
LogP2.99
Rot. Bonds1

About 6-(4-chlorophenyl)-2,2-dimethyl-1,3-dioxin-4-one

6-(4-chlorophenyl)-2,2-dimethyl-1,3-dioxin-4-one (PubChem CID 5065311) has the molecular formula C12H11ClO3 and a molecular weight of 238.67 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-2,2-dimethyl-1,3-dioxin-4-one.

Molecular Properties

Compound Name6-(4-chlorophenyl)-2,2-dimethyl-1,3-dioxin-4-one
PubChem CID5065311
Molecular FormulaC12H11ClO3
Molecular Weight238.67 g/mol
Exact Mass238.04
IUPAC Name6-(4-chlorophenyl)-2,2-dimethyl-1,3-dioxin-4-one
SMILESCC1(C)OC(=O)C=C(c2ccc(Cl)cc2)O1
InChIInChI=1S/C12H11ClO3/c1-12(2)15-10(7-11(14)16-12)8-3-5-9(13)6-4-8/h3-7H,1-2H3
InChIKeyQHMDOQHDEADZFO-UHFFFAOYSA-N
XLogP2.99
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.67
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-2,2-dimethyl-1,3-dioxin-4-one?
The IUPAC name of 6-(4-chlorophenyl)-2,2-dimethyl-1,3-dioxin-4-one (CID 5065311) is 6-(4-chlorophenyl)-2,2-dimethyl-1,3-dioxin-4-one.
What is the SMILES notation for 6-(4-chlorophenyl)-2,2-dimethyl-1,3-dioxin-4-one?
The canonical SMILES for 6-(4-chlorophenyl)-2,2-dimethyl-1,3-dioxin-4-one is CC1(C)OC(=O)C=C(c2ccc(Cl)cc2)O1.
What is the InChIKey of 6-(4-chlorophenyl)-2,2-dimethyl-1,3-dioxin-4-one?
The InChIKey is QHMDOQHDEADZFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClO3/c1-12(2)15-10(7-11(14)16-12)8-3-5-9(13)6-4-8/h3-7H,1-2H3.
What are the key properties of 6-(4-chlorophenyl)-2,2-dimethyl-1,3-dioxin-4-one?
6-(4-chlorophenyl)-2,2-dimethyl-1,3-dioxin-4-one has a molecular weight of 238.67 g/mol, XLogP of 2.99, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-2,2-dimethyl-1,3-dioxin-4-one is sourced from PubChem (CID 5065311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).