(5-bromo-4-methoxy-6-oxopyran-2-yl)methyl acetate

C9H9BrO5 — CID 10356121

IUPAC(5-bromo-4-methoxy-6-oxopyran-2-yl)methyl acetate
SMILESCOc1cc(COC(C)=O)oc(=O)c1Br
InChIInChI=1S/C9H9BrO5/c1-5(11)14-4-6-3-7(13-2)8(10)9(12)15-6/h3H,4H2,1-2H3
InChIKeyFQXSGYCRFKABMN-UHFFFAOYSA-N
MW277.07 g/mol
LogP1.47
Rot. Bonds3

About (5-bromo-4-methoxy-6-oxopyran-2-yl)methyl acetate

(5-bromo-4-methoxy-6-oxopyran-2-yl)methyl acetate (PubChem CID 10356121) has the molecular formula C9H9BrO5 and a molecular weight of 277.07 g/mol. Its IUPAC name is (5-bromo-4-methoxy-6-oxopyran-2-yl)methyl acetate.

Molecular Properties

Compound Name(5-bromo-4-methoxy-6-oxopyran-2-yl)methyl acetate
PubChem CID10356121
Molecular FormulaC9H9BrO5
Molecular Weight277.07 g/mol
Exact Mass275.96
IUPAC Name(5-bromo-4-methoxy-6-oxopyran-2-yl)methyl acetate
SMILESCOc1cc(COC(C)=O)oc(=O)c1Br
InChIInChI=1S/C9H9BrO5/c1-5(11)14-4-6-3-7(13-2)8(10)9(12)15-6/h3H,4H2,1-2H3
InChIKeyFQXSGYCRFKABMN-UHFFFAOYSA-N
XLogP1.47
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.07
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-bromo-4-methoxy-6-oxopyran-2-yl)methyl acetate?
The IUPAC name of (5-bromo-4-methoxy-6-oxopyran-2-yl)methyl acetate (CID 10356121) is (5-bromo-4-methoxy-6-oxopyran-2-yl)methyl acetate.
What is the SMILES notation for (5-bromo-4-methoxy-6-oxopyran-2-yl)methyl acetate?
The canonical SMILES for (5-bromo-4-methoxy-6-oxopyran-2-yl)methyl acetate is COc1cc(COC(C)=O)oc(=O)c1Br.
What is the InChIKey of (5-bromo-4-methoxy-6-oxopyran-2-yl)methyl acetate?
The InChIKey is FQXSGYCRFKABMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO5/c1-5(11)14-4-6-3-7(13-2)8(10)9(12)15-6/h3H,4H2,1-2H3.
What are the key properties of (5-bromo-4-methoxy-6-oxopyran-2-yl)methyl acetate?
(5-bromo-4-methoxy-6-oxopyran-2-yl)methyl acetate has a molecular weight of 277.07 g/mol, XLogP of 1.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-4-methoxy-6-oxopyran-2-yl)methyl acetate is sourced from PubChem (CID 10356121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).