3-(2-bromo-4,6-dimethylphenyl)-4-hydroxy-6-methylpyran-2-one

C14H13BrO3 — CID 54689691

IUPAC3-(2-bromo-4,6-dimethylphenyl)-4-hydroxy-6-methylpyran-2-one
SMILESCc1cc(C)c(-c2c(O)cc(C)oc2=O)c(Br)c1
InChIInChI=1S/C14H13BrO3/c1-7-4-8(2)12(10(15)5-7)13-11(16)6-9(3)18-14(13)17/h4-6,16H,1-3H3
InChIKeyMTYFPYIWOSVKPJ-UHFFFAOYSA-N
MW309.16 g/mol
LogP3.70
Rot. Bonds1

About 3-(2-bromo-4,6-dimethylphenyl)-4-hydroxy-6-methylpyran-2-one

3-(2-bromo-4,6-dimethylphenyl)-4-hydroxy-6-methylpyran-2-one (PubChem CID 54689691) has the molecular formula C14H13BrO3 and a molecular weight of 309.16 g/mol. Its IUPAC name is 3-(2-bromo-4,6-dimethylphenyl)-4-hydroxy-6-methylpyran-2-one.

Molecular Properties

Compound Name3-(2-bromo-4,6-dimethylphenyl)-4-hydroxy-6-methylpyran-2-one
PubChem CID54689691
Molecular FormulaC14H13BrO3
Molecular Weight309.16 g/mol
Exact Mass308.00
IUPAC Name3-(2-bromo-4,6-dimethylphenyl)-4-hydroxy-6-methylpyran-2-one
SMILESCc1cc(C)c(-c2c(O)cc(C)oc2=O)c(Br)c1
InChIInChI=1S/C14H13BrO3/c1-7-4-8(2)12(10(15)5-7)13-11(16)6-9(3)18-14(13)17/h4-6,16H,1-3H3
InChIKeyMTYFPYIWOSVKPJ-UHFFFAOYSA-N
XLogP3.70
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(2-bromo-4,6-dimethylphenyl)-4-hydroxy-6-methylpyran-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4,6-dimethylphenyl)-4-hydroxy-6-methylpyran-2-one?
The IUPAC name of 3-(2-bromo-4,6-dimethylphenyl)-4-hydroxy-6-methylpyran-2-one (CID 54689691) is 3-(2-bromo-4,6-dimethylphenyl)-4-hydroxy-6-methylpyran-2-one.
What is the SMILES notation for 3-(2-bromo-4,6-dimethylphenyl)-4-hydroxy-6-methylpyran-2-one?
The canonical SMILES for 3-(2-bromo-4,6-dimethylphenyl)-4-hydroxy-6-methylpyran-2-one is Cc1cc(C)c(-c2c(O)cc(C)oc2=O)c(Br)c1.
What is the InChIKey of 3-(2-bromo-4,6-dimethylphenyl)-4-hydroxy-6-methylpyran-2-one?
The InChIKey is MTYFPYIWOSVKPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrO3/c1-7-4-8(2)12(10(15)5-7)13-11(16)6-9(3)18-14(13)17/h4-6,16H,1-3H3.
What are the key properties of 3-(2-bromo-4,6-dimethylphenyl)-4-hydroxy-6-methylpyran-2-one?
3-(2-bromo-4,6-dimethylphenyl)-4-hydroxy-6-methylpyran-2-one has a molecular weight of 309.16 g/mol, XLogP of 3.70, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4,6-dimethylphenyl)-4-hydroxy-6-methylpyran-2-one is sourced from PubChem (CID 54689691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).