4-bromo-5-(1,3-dioxolan-2-ylmethyl)-5-methylfuran-2-one

C9H11BrO4 — CID 72702602

IUPAC4-bromo-5-(1,3-dioxolan-2-ylmethyl)-5-methylfuran-2-one
SMILESCC1(CC2OCCO2)OC(=O)C=C1Br
InChIInChI=1S/C9H11BrO4/c1-9(5-8-12-2-3-13-8)6(10)4-7(11)14-9/h4,8H,2-3,5H2,1H3
InChIKeyIWFYERQRLWQKNI-UHFFFAOYSA-N
MW263.09 g/mol
LogP1.34
Rot. Bonds2

About 4-bromo-5-(1,3-dioxolan-2-ylmethyl)-5-methylfuran-2-one

4-bromo-5-(1,3-dioxolan-2-ylmethyl)-5-methylfuran-2-one (PubChem CID 72702602) has the molecular formula C9H11BrO4 and a molecular weight of 263.09 g/mol. Its IUPAC name is 4-bromo-5-(1,3-dioxolan-2-ylmethyl)-5-methylfuran-2-one.

Molecular Properties

Compound Name4-bromo-5-(1,3-dioxolan-2-ylmethyl)-5-methylfuran-2-one
PubChem CID72702602
Molecular FormulaC9H11BrO4
Molecular Weight263.09 g/mol
Exact Mass261.98
IUPAC Name4-bromo-5-(1,3-dioxolan-2-ylmethyl)-5-methylfuran-2-one
SMILESCC1(CC2OCCO2)OC(=O)C=C1Br
InChIInChI=1S/C9H11BrO4/c1-9(5-8-12-2-3-13-8)6(10)4-7(11)14-9/h4,8H,2-3,5H2,1H3
InChIKeyIWFYERQRLWQKNI-UHFFFAOYSA-N
XLogP1.34
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.09
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(1,3-dioxolan-2-ylmethyl)-5-methylfuran-2-one?
The IUPAC name of 4-bromo-5-(1,3-dioxolan-2-ylmethyl)-5-methylfuran-2-one (CID 72702602) is 4-bromo-5-(1,3-dioxolan-2-ylmethyl)-5-methylfuran-2-one.
What is the SMILES notation for 4-bromo-5-(1,3-dioxolan-2-ylmethyl)-5-methylfuran-2-one?
The canonical SMILES for 4-bromo-5-(1,3-dioxolan-2-ylmethyl)-5-methylfuran-2-one is CC1(CC2OCCO2)OC(=O)C=C1Br.
What is the InChIKey of 4-bromo-5-(1,3-dioxolan-2-ylmethyl)-5-methylfuran-2-one?
The InChIKey is IWFYERQRLWQKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrO4/c1-9(5-8-12-2-3-13-8)6(10)4-7(11)14-9/h4,8H,2-3,5H2,1H3.
What are the key properties of 4-bromo-5-(1,3-dioxolan-2-ylmethyl)-5-methylfuran-2-one?
4-bromo-5-(1,3-dioxolan-2-ylmethyl)-5-methylfuran-2-one has a molecular weight of 263.09 g/mol, XLogP of 1.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(1,3-dioxolan-2-ylmethyl)-5-methylfuran-2-one is sourced from PubChem (CID 72702602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).