[5-(bromomethyl)-2-oxo-1,3-dioxol-4-yl]methyl acetate

C7H7BrO5 — CID 19611273

IUPAC[5-(bromomethyl)-2-oxo-1,3-dioxol-4-yl]methyl acetate
SMILESCC(=O)OCc1oc(=O)oc1CBr
InChIInChI=1S/C7H7BrO5/c1-4(9)11-3-6-5(2-8)12-7(10)13-6/h2-3H2,1H3
InChIKeyNNCNZYXBGASVIR-UHFFFAOYSA-N
MW251.03 g/mol
LogP1.19
Rot. Bonds3

About [5-(bromomethyl)-2-oxo-1,3-dioxol-4-yl]methyl acetate

[5-(bromomethyl)-2-oxo-1,3-dioxol-4-yl]methyl acetate (PubChem CID 19611273) has the molecular formula C7H7BrO5 and a molecular weight of 251.03 g/mol. Its IUPAC name is [5-(bromomethyl)-2-oxo-1,3-dioxol-4-yl]methyl acetate.

Molecular Properties

Compound Name[5-(bromomethyl)-2-oxo-1,3-dioxol-4-yl]methyl acetate
PubChem CID19611273
Molecular FormulaC7H7BrO5
Molecular Weight251.03 g/mol
Exact Mass249.95
IUPAC Name[5-(bromomethyl)-2-oxo-1,3-dioxol-4-yl]methyl acetate
SMILESCC(=O)OCc1oc(=O)oc1CBr
InChIInChI=1S/C7H7BrO5/c1-4(9)11-3-6-5(2-8)12-7(10)13-6/h2-3H2,1H3
InChIKeyNNCNZYXBGASVIR-UHFFFAOYSA-N
XLogP1.19
TPSA69.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.03
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-(bromomethyl)-2-oxo-1,3-dioxol-4-yl]methyl acetate?
The IUPAC name of [5-(bromomethyl)-2-oxo-1,3-dioxol-4-yl]methyl acetate (CID 19611273) is [5-(bromomethyl)-2-oxo-1,3-dioxol-4-yl]methyl acetate.
What is the SMILES notation for [5-(bromomethyl)-2-oxo-1,3-dioxol-4-yl]methyl acetate?
The canonical SMILES for [5-(bromomethyl)-2-oxo-1,3-dioxol-4-yl]methyl acetate is CC(=O)OCc1oc(=O)oc1CBr.
What is the InChIKey of [5-(bromomethyl)-2-oxo-1,3-dioxol-4-yl]methyl acetate?
The InChIKey is NNCNZYXBGASVIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrO5/c1-4(9)11-3-6-5(2-8)12-7(10)13-6/h2-3H2,1H3.
What are the key properties of [5-(bromomethyl)-2-oxo-1,3-dioxol-4-yl]methyl acetate?
[5-(bromomethyl)-2-oxo-1,3-dioxol-4-yl]methyl acetate has a molecular weight of 251.03 g/mol, XLogP of 1.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(bromomethyl)-2-oxo-1,3-dioxol-4-yl]methyl acetate is sourced from PubChem (CID 19611273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).