(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-bromoacetate

C7H7BrO5 — CID 170649836

IUPAC(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-bromoacetate
SMILESCc1oc(=O)oc1COC(=O)CBr
InChIInChI=1S/C7H7BrO5/c1-4-5(13-7(10)12-4)3-11-6(9)2-8/h2-3H2,1H3
InChIKeyLNIQJWMZPZMXFW-UHFFFAOYSA-N
MW251.03 g/mol
LogP0.98
Rot. Bonds3

About (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-bromoacetate

(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-bromoacetate (PubChem CID 170649836) has the molecular formula C7H7BrO5 and a molecular weight of 251.03 g/mol. Its IUPAC name is (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-bromoacetate.

Molecular Properties

Compound Name(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-bromoacetate
PubChem CID170649836
Molecular FormulaC7H7BrO5
Molecular Weight251.03 g/mol
Exact Mass249.95
IUPAC Name(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-bromoacetate
SMILESCc1oc(=O)oc1COC(=O)CBr
InChIInChI=1S/C7H7BrO5/c1-4-5(13-7(10)12-4)3-11-6(9)2-8/h2-3H2,1H3
InChIKeyLNIQJWMZPZMXFW-UHFFFAOYSA-N
XLogP0.98
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 ≤ 50.98
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-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-bromoacetate?
The IUPAC name of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-bromoacetate (CID 170649836) is (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-bromoacetate.
What is the SMILES notation for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-bromoacetate?
The canonical SMILES for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-bromoacetate is Cc1oc(=O)oc1COC(=O)CBr.
What is the InChIKey of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-bromoacetate?
The InChIKey is LNIQJWMZPZMXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrO5/c1-4-5(13-7(10)12-4)3-11-6(9)2-8/h2-3H2,1H3.
What are the key properties of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-bromoacetate?
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-bromoacetate has a molecular weight of 251.03 g/mol, XLogP of 0.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-bromoacetate is sourced from PubChem (CID 170649836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).