5-[(3-bromo-4-methoxyphenyl)methyl]-2,3-dihydropyran-6-one

C13H13BrO3 — CID 132535820

IUPAC5-[(3-bromo-4-methoxyphenyl)methyl]-2,3-dihydropyran-6-one
SMILESCOc1ccc(CC2=CCCOC2=O)cc1Br
InChIInChI=1S/C13H13BrO3/c1-16-12-5-4-9(8-11(12)14)7-10-3-2-6-17-13(10)15/h3-5,8H,2,6-7H2,1H3
InChIKeyQFOBRDQXEFEGAA-UHFFFAOYSA-N
MW297.15 g/mol
LogP2.87
Rot. Bonds3

About 5-[(3-bromo-4-methoxyphenyl)methyl]-2,3-dihydropyran-6-one

5-[(3-bromo-4-methoxyphenyl)methyl]-2,3-dihydropyran-6-one (PubChem CID 132535820) has the molecular formula C13H13BrO3 and a molecular weight of 297.15 g/mol. Its IUPAC name is 5-[(3-bromo-4-methoxyphenyl)methyl]-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name5-[(3-bromo-4-methoxyphenyl)methyl]-2,3-dihydropyran-6-one
PubChem CID132535820
Molecular FormulaC13H13BrO3
Molecular Weight297.15 g/mol
Exact Mass296.00
IUPAC Name5-[(3-bromo-4-methoxyphenyl)methyl]-2,3-dihydropyran-6-one
SMILESCOc1ccc(CC2=CCCOC2=O)cc1Br
InChIInChI=1S/C13H13BrO3/c1-16-12-5-4-9(8-11(12)14)7-10-3-2-6-17-13(10)15/h3-5,8H,2,6-7H2,1H3
InChIKeyQFOBRDQXEFEGAA-UHFFFAOYSA-N
XLogP2.87
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.15
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromo-4-methoxyphenyl)methyl]-2,3-dihydropyran-6-one?
The IUPAC name of 5-[(3-bromo-4-methoxyphenyl)methyl]-2,3-dihydropyran-6-one (CID 132535820) is 5-[(3-bromo-4-methoxyphenyl)methyl]-2,3-dihydropyran-6-one.
What is the SMILES notation for 5-[(3-bromo-4-methoxyphenyl)methyl]-2,3-dihydropyran-6-one?
The canonical SMILES for 5-[(3-bromo-4-methoxyphenyl)methyl]-2,3-dihydropyran-6-one is COc1ccc(CC2=CCCOC2=O)cc1Br.
What is the InChIKey of 5-[(3-bromo-4-methoxyphenyl)methyl]-2,3-dihydropyran-6-one?
The InChIKey is QFOBRDQXEFEGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrO3/c1-16-12-5-4-9(8-11(12)14)7-10-3-2-6-17-13(10)15/h3-5,8H,2,6-7H2,1H3.
What are the key properties of 5-[(3-bromo-4-methoxyphenyl)methyl]-2,3-dihydropyran-6-one?
5-[(3-bromo-4-methoxyphenyl)methyl]-2,3-dihydropyran-6-one has a molecular weight of 297.15 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromo-4-methoxyphenyl)methyl]-2,3-dihydropyran-6-one is sourced from PubChem (CID 132535820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).