4-(bromomethyl)-5-(hydroxymethyl)-1,3-dioxol-2-one

C5H5BrO4 — CID 69389391

IUPAC4-(bromomethyl)-5-(hydroxymethyl)-1,3-dioxol-2-one
SMILESO=c1oc(CO)c(CBr)o1
InChIInChI=1S/C5H5BrO4/c6-1-3-4(2-7)10-5(8)9-3/h7H,1-2H2
InChIKeyDKXWLAZYVHEBBE-UHFFFAOYSA-N
MW208.99 g/mol
LogP0.62
Rot. Bonds2

About 4-(bromomethyl)-5-(hydroxymethyl)-1,3-dioxol-2-one

4-(bromomethyl)-5-(hydroxymethyl)-1,3-dioxol-2-one (PubChem CID 69389391) has the molecular formula C5H5BrO4 and a molecular weight of 208.99 g/mol. Its IUPAC name is 4-(bromomethyl)-5-(hydroxymethyl)-1,3-dioxol-2-one.

Molecular Properties

Compound Name4-(bromomethyl)-5-(hydroxymethyl)-1,3-dioxol-2-one
PubChem CID69389391
Molecular FormulaC5H5BrO4
Molecular Weight208.99 g/mol
Exact Mass207.94
IUPAC Name4-(bromomethyl)-5-(hydroxymethyl)-1,3-dioxol-2-one
SMILESO=c1oc(CO)c(CBr)o1
InChIInChI=1S/C5H5BrO4/c6-1-3-4(2-7)10-5(8)9-3/h7H,1-2H2
InChIKeyDKXWLAZYVHEBBE-UHFFFAOYSA-N
XLogP0.62
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.99
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(Hydroxymethyl)-5-methyl-1,3-dioxol-2-one
CID 10510878
4,5-Bis(hydroxymethyl)-1,3-dioxol-2-one
CID 20469010
4-(Hydroxymethyl)-5-methyl-1,3-dioxol-2-one;methane
CID 142355045
Ethanol;4-(hydroxymethyl)-5-methyl-1,3-dioxol-2-one
CID 145406015
4-(Hydroxymethyl)-5-methyl-1,3-dioxol-2-one;methanol
CID 145406018
Ethane;4-(hydroxymethyl)-5-methyl-1,3-dioxol-2-one
CID 172360988

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-5-(hydroxymethyl)-1,3-dioxol-2-one?
The IUPAC name of 4-(bromomethyl)-5-(hydroxymethyl)-1,3-dioxol-2-one (CID 69389391) is 4-(bromomethyl)-5-(hydroxymethyl)-1,3-dioxol-2-one.
What is the SMILES notation for 4-(bromomethyl)-5-(hydroxymethyl)-1,3-dioxol-2-one?
The canonical SMILES for 4-(bromomethyl)-5-(hydroxymethyl)-1,3-dioxol-2-one is O=c1oc(CO)c(CBr)o1.
What is the InChIKey of 4-(bromomethyl)-5-(hydroxymethyl)-1,3-dioxol-2-one?
The InChIKey is DKXWLAZYVHEBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5BrO4/c6-1-3-4(2-7)10-5(8)9-3/h7H,1-2H2.
What are the key properties of 4-(bromomethyl)-5-(hydroxymethyl)-1,3-dioxol-2-one?
4-(bromomethyl)-5-(hydroxymethyl)-1,3-dioxol-2-one has a molecular weight of 208.99 g/mol, XLogP of 0.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-5-(hydroxymethyl)-1,3-dioxol-2-one is sourced from PubChem (CID 69389391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).