5-(2-chlorophenyl)-2,2,6-trimethyl-1,3-dioxin-4-one

C13H13ClO3 — CID 19918951

IUPAC5-(2-chlorophenyl)-2,2,6-trimethyl-1,3-dioxin-4-one
SMILESCC1=C(c2ccccc2Cl)C(=O)OC(C)(C)O1
InChIInChI=1S/C13H13ClO3/c1-8-11(9-6-4-5-7-10(9)14)12(15)17-13(2,3)16-8/h4-7H,1-3H3
InChIKeyAORGZVXKXAOUIG-UHFFFAOYSA-N
MW252.70 g/mol
LogP3.38
Rot. Bonds1

About 5-(2-chlorophenyl)-2,2,6-trimethyl-1,3-dioxin-4-one

5-(2-chlorophenyl)-2,2,6-trimethyl-1,3-dioxin-4-one (PubChem CID 19918951) has the molecular formula C13H13ClO3 and a molecular weight of 252.70 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-2,2,6-trimethyl-1,3-dioxin-4-one.

Molecular Properties

Compound Name5-(2-chlorophenyl)-2,2,6-trimethyl-1,3-dioxin-4-one
PubChem CID19918951
Molecular FormulaC13H13ClO3
Molecular Weight252.70 g/mol
Exact Mass252.06
IUPAC Name5-(2-chlorophenyl)-2,2,6-trimethyl-1,3-dioxin-4-one
SMILESCC1=C(c2ccccc2Cl)C(=O)OC(C)(C)O1
InChIInChI=1S/C13H13ClO3/c1-8-11(9-6-4-5-7-10(9)14)12(15)17-13(2,3)16-8/h4-7H,1-3H3
InChIKeyAORGZVXKXAOUIG-UHFFFAOYSA-N
XLogP3.38
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-2,2,6-trimethyl-1,3-dioxin-4-one?
The IUPAC name of 5-(2-chlorophenyl)-2,2,6-trimethyl-1,3-dioxin-4-one (CID 19918951) is 5-(2-chlorophenyl)-2,2,6-trimethyl-1,3-dioxin-4-one.
What is the SMILES notation for 5-(2-chlorophenyl)-2,2,6-trimethyl-1,3-dioxin-4-one?
The canonical SMILES for 5-(2-chlorophenyl)-2,2,6-trimethyl-1,3-dioxin-4-one is CC1=C(c2ccccc2Cl)C(=O)OC(C)(C)O1.
What is the InChIKey of 5-(2-chlorophenyl)-2,2,6-trimethyl-1,3-dioxin-4-one?
The InChIKey is AORGZVXKXAOUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClO3/c1-8-11(9-6-4-5-7-10(9)14)12(15)17-13(2,3)16-8/h4-7H,1-3H3.
What are the key properties of 5-(2-chlorophenyl)-2,2,6-trimethyl-1,3-dioxin-4-one?
5-(2-chlorophenyl)-2,2,6-trimethyl-1,3-dioxin-4-one has a molecular weight of 252.70 g/mol, XLogP of 3.38, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-2,2,6-trimethyl-1,3-dioxin-4-one is sourced from PubChem (CID 19918951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).