(3-bromo-2,3-diiodoprop-2-enyl) 2,3,3-triiodoprop-2-enoate

C6H2BrI5O2 — CID 54022330

IUPAC(3-bromo-2,3-diiodoprop-2-enyl) 2,3,3-triiodoprop-2-enoate
SMILESO=C(OCC(I)=C(Br)I)C(I)=C(I)I
InChIInChI=1S/C6H2BrI5O2/c7-4(10)2(8)1-14-6(13)3(9)5(11)12/h1H2
InChIKeyKZUKADNWAZIRII-UHFFFAOYSA-N
MW820.50 g/mol
LogP5.44
Rot. Bonds3

About (3-bromo-2,3-diiodoprop-2-enyl) 2,3,3-triiodoprop-2-enoate

(3-bromo-2,3-diiodoprop-2-enyl) 2,3,3-triiodoprop-2-enoate (PubChem CID 54022330) has the molecular formula C6H2BrI5O2 and a molecular weight of 820.50 g/mol. Its IUPAC name is (3-bromo-2,3-diiodoprop-2-enyl) 2,3,3-triiodoprop-2-enoate.

Molecular Properties

Compound Name(3-bromo-2,3-diiodoprop-2-enyl) 2,3,3-triiodoprop-2-enoate
PubChem CID54022330
Molecular FormulaC6H2BrI5O2
Molecular Weight820.50 g/mol
Exact Mass819.45
IUPAC Name(3-bromo-2,3-diiodoprop-2-enyl) 2,3,3-triiodoprop-2-enoate
SMILESO=C(OCC(I)=C(Br)I)C(I)=C(I)I
InChIInChI=1S/C6H2BrI5O2/c7-4(10)2(8)1-14-6(13)3(9)5(11)12/h1H2
InChIKeyKZUKADNWAZIRII-UHFFFAOYSA-N
XLogP5.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.50
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3-bromo-2,3-diiodoprop-2-enyl) 2,2-dichloroacetate
CID 54485328
[(E)-4-benzoyloxy-2-bromo-3-iodobut-2-enyl] benzoate
CID 134167976
methyl (E)-3-bromo-2,3-diiodoprop-2-enoate
CID 88727299
bis(2-amino-2-oxoethyl) oxalate
CID 91566906
4-O-(2-methoxy-2-oxoethyl) 1-O-methyl (E)-2,3-dibromobut-2-enedioate
CID 11024798
(E)-1,2-dibromo-1,2-diiodoethene
CID 23510618
(3-bromo-2-methylprop-2-enyl) 2-methylprop-2-enoate
CID 139950789
CID 89223258
CID 89223258
bis(3-methoxy-2,2-dimethyl-3-oxopropyl) (E)-2,3-dibromobut-2-enedioate
CID 11123969
ethyl 2-iodo-2-oxoacetate
CID 13205341
bis(2-chlorooxy-2-oxoethyl) oxalate
CID 174369244
ethyl 3-bromo-2-iodoprop-2-enoate
CID 71382250

Frequently Asked Questions

What is the IUPAC name of (3-bromo-2,3-diiodoprop-2-enyl) 2,3,3-triiodoprop-2-enoate?
The IUPAC name of (3-bromo-2,3-diiodoprop-2-enyl) 2,3,3-triiodoprop-2-enoate (CID 54022330) is (3-bromo-2,3-diiodoprop-2-enyl) 2,3,3-triiodoprop-2-enoate.
What is the SMILES notation for (3-bromo-2,3-diiodoprop-2-enyl) 2,3,3-triiodoprop-2-enoate?
The canonical SMILES for (3-bromo-2,3-diiodoprop-2-enyl) 2,3,3-triiodoprop-2-enoate is O=C(OCC(I)=C(Br)I)C(I)=C(I)I.
What is the InChIKey of (3-bromo-2,3-diiodoprop-2-enyl) 2,3,3-triiodoprop-2-enoate?
The InChIKey is KZUKADNWAZIRII-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2BrI5O2/c7-4(10)2(8)1-14-6(13)3(9)5(11)12/h1H2.
What are the key properties of (3-bromo-2,3-diiodoprop-2-enyl) 2,3,3-triiodoprop-2-enoate?
(3-bromo-2,3-diiodoprop-2-enyl) 2,3,3-triiodoprop-2-enoate has a molecular weight of 820.50 g/mol, XLogP of 5.44, 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) 2,3,3-triiodoprop-2-enoate is sourced from PubChem (CID 54022330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).