4,4-dibromo-1,3-dioxolan-2-one;4-fluoro-1,3-dioxolan-2-one

C6H5Br2FO6 — CID 67442671

IUPAC4,4-dibromo-1,3-dioxolan-2-one;4-fluoro-1,3-dioxolan-2-one
SMILESO=C1OCC(Br)(Br)O1.O=C1OCC(F)O1
InChIInChI=1S/C3H2Br2O3.C3H3FO3/c4-3(5)1-7-2(6)8-3;4-2-1-6-3(5)7-2/h1H2;2H,1H2
InChIKeyZUJCTKUCBXMYQS-UHFFFAOYSA-N
MW351.91 g/mol
LogP2.05
Rot. Bonds

About 4,4-dibromo-1,3-dioxolan-2-one;4-fluoro-1,3-dioxolan-2-one

4,4-dibromo-1,3-dioxolan-2-one;4-fluoro-1,3-dioxolan-2-one (PubChem CID 67442671) has the molecular formula C6H5Br2FO6 and a molecular weight of 351.91 g/mol. Its IUPAC name is 4,4-dibromo-1,3-dioxolan-2-one;4-fluoro-1,3-dioxolan-2-one.

Molecular Properties

Compound Name4,4-dibromo-1,3-dioxolan-2-one;4-fluoro-1,3-dioxolan-2-one
PubChem CID67442671
Molecular FormulaC6H5Br2FO6
Molecular Weight351.91 g/mol
Exact Mass349.84
IUPAC Name4,4-dibromo-1,3-dioxolan-2-one;4-fluoro-1,3-dioxolan-2-one
SMILESO=C1OCC(Br)(Br)O1.O=C1OCC(F)O1
InChIInChI=1S/C3H2Br2O3.C3H3FO3/c4-3(5)1-7-2(6)8-3;4-2-1-6-3(5)7-2/h1H2;2H,1H2
InChIKeyZUJCTKUCBXMYQS-UHFFFAOYSA-N
XLogP2.05
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.91
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4,4-dibromo-1,3-dioxolan-2-one;4-fluoro-1,3-dioxolan-2-one with MolForge

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Launch Full Analysis

Related Compounds

CID 172774171
CID 172774171
1,3-dioxolan-2-one;4-fluoro-1,3-dioxolan-2-one
CID 157198471
1,5,2,4-dioxadithiane 2,2,4,4-tetraoxide;4-fluoro-1,3-dioxolan-2-one
CID 175563848
carbonic acid;dimethyl carbonate;ethene;4-fluoro-1,3-dioxolan-2-one
CID 69479472
2-oxo-4-(2-oxo-1,3-dioxolan-4-yl)-1,3-dioxolane-4-carbonitrile
CID 146297141
(2-oxo-1,3-dioxolan-4-yl) hypofluorite
CID 118636639
ethyl methyl carbonate;4-fluoro-1,3-dioxolan-2-one;fluoroethene
CID 162241357
4,4-ditert-butyl-1,3-dioxolan-2-one
CID 59942377
4-(bromomethyl)-1,3-dioxolan-2-one
CID 13226941
4-(1,1,2,2-tetrafluoroethoxy)-1,3-dioxolan-2-one
CID 172751189
(4R)-4-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-dioxolan-2-one
CID 97104260
(4S)-4-(2,2,3,3,3-pentafluoropropyl)-1,3-dioxolan-2-one
CID 154933846

Frequently Asked Questions

What is the IUPAC name of 4,4-dibromo-1,3-dioxolan-2-one;4-fluoro-1,3-dioxolan-2-one?
The IUPAC name of 4,4-dibromo-1,3-dioxolan-2-one;4-fluoro-1,3-dioxolan-2-one (CID 67442671) is 4,4-dibromo-1,3-dioxolan-2-one;4-fluoro-1,3-dioxolan-2-one.
What is the SMILES notation for 4,4-dibromo-1,3-dioxolan-2-one;4-fluoro-1,3-dioxolan-2-one?
The canonical SMILES for 4,4-dibromo-1,3-dioxolan-2-one;4-fluoro-1,3-dioxolan-2-one is O=C1OCC(Br)(Br)O1.O=C1OCC(F)O1.
What is the InChIKey of 4,4-dibromo-1,3-dioxolan-2-one;4-fluoro-1,3-dioxolan-2-one?
The InChIKey is ZUJCTKUCBXMYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2Br2O3.C3H3FO3/c4-3(5)1-7-2(6)8-3;4-2-1-6-3(5)7-2/h1H2;2H,1H2.
What are the key properties of 4,4-dibromo-1,3-dioxolan-2-one;4-fluoro-1,3-dioxolan-2-one?
4,4-dibromo-1,3-dioxolan-2-one;4-fluoro-1,3-dioxolan-2-one has a molecular weight of 351.91 g/mol, XLogP of 2.05, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dibromo-1,3-dioxolan-2-one;4-fluoro-1,3-dioxolan-2-one is sourced from PubChem (CID 67442671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).