(3-bromo-2,3-diiodoprop-2-enyl) 2,2-dichloroacetate

C5H3BrCl2I2O2 — CID 54485328

IUPAC(3-bromo-2,3-diiodoprop-2-enyl) 2,2-dichloroacetate
SMILESO=C(OCC(I)=C(Br)I)C(Cl)Cl
InChIInChI=1S/C5H3BrCl2I2O2/c6-3(10)2(9)1-12-5(11)4(7)8/h4H,1H2
InChIKeyXRWTVYVDBCIHJJ-UHFFFAOYSA-N
MW499.70 g/mol
LogP3.77
Rot. Bonds3

About (3-bromo-2,3-diiodoprop-2-enyl) 2,2-dichloroacetate

(3-bromo-2,3-diiodoprop-2-enyl) 2,2-dichloroacetate (PubChem CID 54485328) has the molecular formula C5H3BrCl2I2O2 and a molecular weight of 499.70 g/mol. Its IUPAC name is (3-bromo-2,3-diiodoprop-2-enyl) 2,2-dichloroacetate.

Molecular Properties

Compound Name(3-bromo-2,3-diiodoprop-2-enyl) 2,2-dichloroacetate
PubChem CID54485328
Molecular FormulaC5H3BrCl2I2O2
Molecular Weight499.70 g/mol
Exact Mass497.68
IUPAC Name(3-bromo-2,3-diiodoprop-2-enyl) 2,2-dichloroacetate
SMILESO=C(OCC(I)=C(Br)I)C(Cl)Cl
InChIInChI=1S/C5H3BrCl2I2O2/c6-3(10)2(9)1-12-5(11)4(7)8/h4H,1H2
InChIKeyXRWTVYVDBCIHJJ-UHFFFAOYSA-N
XLogP3.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.70
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethylpropyl 2,2-dichloroacetate
CID 545775
(2,2-dichloroacetyl)oxycarbonyl 2,2-dichloroacetate
CID 87197382
3-methylbut-2-enyl 2,2-dichloroacetate
CID 11138055
8-chlorooctyl 2,2-dichloroacetate
CID 13031329
3-chloropentyl 2,2-dichloroacetate
CID 13030353
chloro 2,2-dichloroacetate;hydride;rubidium(1+)
CID 173369816
1-chloropropyl 2,2-dichloroacetate
CID 13030332
(2,4,6-tribromophenyl) 2,2-dichloroacetate
CID 14365696
(E)-1,2-dibromo-1,2-diiodoethene
CID 23510618
2-chloropropanoyl iodide
CID 19748093
(2R)-2-(2,2-dichloroacetyl)oxy-4-methylpentanoic acid
CID 22803540
diethyl (2S,3R)-2,3-dichlorobutanedioate
CID 13402517

Frequently Asked Questions

What is the IUPAC name of (3-bromo-2,3-diiodoprop-2-enyl) 2,2-dichloroacetate?
The IUPAC name of (3-bromo-2,3-diiodoprop-2-enyl) 2,2-dichloroacetate (CID 54485328) is (3-bromo-2,3-diiodoprop-2-enyl) 2,2-dichloroacetate.
What is the SMILES notation for (3-bromo-2,3-diiodoprop-2-enyl) 2,2-dichloroacetate?
The canonical SMILES for (3-bromo-2,3-diiodoprop-2-enyl) 2,2-dichloroacetate is O=C(OCC(I)=C(Br)I)C(Cl)Cl.
What is the InChIKey of (3-bromo-2,3-diiodoprop-2-enyl) 2,2-dichloroacetate?
The InChIKey is XRWTVYVDBCIHJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3BrCl2I2O2/c6-3(10)2(9)1-12-5(11)4(7)8/h4H,1H2.
What are the key properties of (3-bromo-2,3-diiodoprop-2-enyl) 2,2-dichloroacetate?
(3-bromo-2,3-diiodoprop-2-enyl) 2,2-dichloroacetate has a molecular weight of 499.70 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2,3-diiodoprop-2-enyl) 2,2-dichloroacetate is sourced from PubChem (CID 54485328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).