ethyl 3-bromo-2-iodoprop-2-enoate

C5H6BrIO2 — CID 71382250

IUPACethyl 3-bromo-2-iodoprop-2-enoate
SMILESCCOC(=O)C(I)=CBr
InChIInChI=1S/C5H6BrIO2/c1-2-9-5(8)4(7)3-6/h3H,2H2,1H3
InChIKeyGVPPTNIFWBDJOO-UHFFFAOYSA-N
MW304.91 g/mol
LogP2.22
Rot. Bonds2

About ethyl 3-bromo-2-iodoprop-2-enoate

ethyl 3-bromo-2-iodoprop-2-enoate (PubChem CID 71382250) has the molecular formula C5H6BrIO2 and a molecular weight of 304.91 g/mol. Its IUPAC name is ethyl 3-bromo-2-iodoprop-2-enoate.

Molecular Properties

Compound Nameethyl 3-bromo-2-iodoprop-2-enoate
PubChem CID71382250
Molecular FormulaC5H6BrIO2
Molecular Weight304.91 g/mol
Exact Mass303.86
IUPAC Nameethyl 3-bromo-2-iodoprop-2-enoate
SMILESCCOC(=O)C(I)=CBr
InChIInChI=1S/C5H6BrIO2/c1-2-9-5(8)4(7)3-6/h3H,2H2,1H3
InChIKeyGVPPTNIFWBDJOO-UHFFFAOYSA-N
XLogP2.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.91
LogP ≤ 52.22
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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Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-2-iodoprop-2-enoate?
The IUPAC name of ethyl 3-bromo-2-iodoprop-2-enoate (CID 71382250) is ethyl 3-bromo-2-iodoprop-2-enoate.
What is the SMILES notation for ethyl 3-bromo-2-iodoprop-2-enoate?
The canonical SMILES for ethyl 3-bromo-2-iodoprop-2-enoate is CCOC(=O)C(I)=CBr.
What is the InChIKey of ethyl 3-bromo-2-iodoprop-2-enoate?
The InChIKey is GVPPTNIFWBDJOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6BrIO2/c1-2-9-5(8)4(7)3-6/h3H,2H2,1H3.
What are the key properties of ethyl 3-bromo-2-iodoprop-2-enoate?
ethyl 3-bromo-2-iodoprop-2-enoate has a molecular weight of 304.91 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-2-iodoprop-2-enoate is sourced from PubChem (CID 71382250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).