3,4-dibromo-5-methylideneoxolan-2-one

C5H4Br2O2 — CID 23396654

IUPAC3,4-dibromo-5-methylideneoxolan-2-one
SMILESC=C1OC(=O)C(Br)C1Br
InChIInChI=1S/C5H4Br2O2/c1-2-3(6)4(7)5(8)9-2/h3-4H,1H2
InChIKeySJPQHSDDUQYFMK-UHFFFAOYSA-N
MW255.89 g/mol
LogP1.58
Rot. Bonds

About 3,4-dibromo-5-methylideneoxolan-2-one

3,4-dibromo-5-methylideneoxolan-2-one (PubChem CID 23396654) has the molecular formula C5H4Br2O2 and a molecular weight of 255.89 g/mol. Its IUPAC name is 3,4-dibromo-5-methylideneoxolan-2-one.

Molecular Properties

Compound Name3,4-dibromo-5-methylideneoxolan-2-one
PubChem CID23396654
Molecular FormulaC5H4Br2O2
Molecular Weight255.89 g/mol
Exact Mass253.86
IUPAC Name3,4-dibromo-5-methylideneoxolan-2-one
SMILESC=C1OC(=O)C(Br)C1Br
InChIInChI=1S/C5H4Br2O2/c1-2-3(6)4(7)5(8)9-2/h3-4H,1H2
InChIKeySJPQHSDDUQYFMK-UHFFFAOYSA-N
XLogP1.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.89
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3,4-dibromo-5-methylideneoxolan-2-one?
The IUPAC name of 3,4-dibromo-5-methylideneoxolan-2-one (CID 23396654) is 3,4-dibromo-5-methylideneoxolan-2-one.
What is the SMILES notation for 3,4-dibromo-5-methylideneoxolan-2-one?
The canonical SMILES for 3,4-dibromo-5-methylideneoxolan-2-one is C=C1OC(=O)C(Br)C1Br.
What is the InChIKey of 3,4-dibromo-5-methylideneoxolan-2-one?
The InChIKey is SJPQHSDDUQYFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4Br2O2/c1-2-3(6)4(7)5(8)9-2/h3-4H,1H2.
What are the key properties of 3,4-dibromo-5-methylideneoxolan-2-one?
3,4-dibromo-5-methylideneoxolan-2-one has a molecular weight of 255.89 g/mol, XLogP of 1.58, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibromo-5-methylideneoxolan-2-one is sourced from PubChem (CID 23396654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).