6-(2-bromo-4,5-dimethoxyphenyl)pyran-2-one

C13H11BrO4 — CID 141131705

IUPAC6-(2-bromo-4,5-dimethoxyphenyl)pyran-2-one
SMILESCOc1cc(Br)c(-c2cccc(=O)o2)cc1OC
InChIInChI=1S/C13H11BrO4/c1-16-11-6-8(9(14)7-12(11)17-2)10-4-3-5-13(15)18-10/h3-7H,1-2H3
InChIKeyVCMYJPYSLCHRRT-UHFFFAOYSA-N
MW311.13 g/mol
LogP3.09
Rot. Bonds3

About 6-(2-bromo-4,5-dimethoxyphenyl)pyran-2-one

6-(2-bromo-4,5-dimethoxyphenyl)pyran-2-one (PubChem CID 141131705) has the molecular formula C13H11BrO4 and a molecular weight of 311.13 g/mol. Its IUPAC name is 6-(2-bromo-4,5-dimethoxyphenyl)pyran-2-one.

Molecular Properties

Compound Name6-(2-bromo-4,5-dimethoxyphenyl)pyran-2-one
PubChem CID141131705
Molecular FormulaC13H11BrO4
Molecular Weight311.13 g/mol
Exact Mass309.98
IUPAC Name6-(2-bromo-4,5-dimethoxyphenyl)pyran-2-one
SMILESCOc1cc(Br)c(-c2cccc(=O)o2)cc1OC
InChIInChI=1S/C13H11BrO4/c1-16-11-6-8(9(14)7-12(11)17-2)10-4-3-5-13(15)18-10/h3-7H,1-2H3
InChIKeyVCMYJPYSLCHRRT-UHFFFAOYSA-N
XLogP3.09
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.13
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(2-bromo-4,5-dimethoxyphenyl)pyran-2-one?
The IUPAC name of 6-(2-bromo-4,5-dimethoxyphenyl)pyran-2-one (CID 141131705) is 6-(2-bromo-4,5-dimethoxyphenyl)pyran-2-one.
What is the SMILES notation for 6-(2-bromo-4,5-dimethoxyphenyl)pyran-2-one?
The canonical SMILES for 6-(2-bromo-4,5-dimethoxyphenyl)pyran-2-one is COc1cc(Br)c(-c2cccc(=O)o2)cc1OC.
What is the InChIKey of 6-(2-bromo-4,5-dimethoxyphenyl)pyran-2-one?
The InChIKey is VCMYJPYSLCHRRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrO4/c1-16-11-6-8(9(14)7-12(11)17-2)10-4-3-5-13(15)18-10/h3-7H,1-2H3.
What are the key properties of 6-(2-bromo-4,5-dimethoxyphenyl)pyran-2-one?
6-(2-bromo-4,5-dimethoxyphenyl)pyran-2-one has a molecular weight of 311.13 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-bromo-4,5-dimethoxyphenyl)pyran-2-one is sourced from PubChem (CID 141131705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).