ethyl 2-bromo-4-iodobutanoate

C6H10BrIO2 — CID 58845550

IUPACethyl 2-bromo-4-iodobutanoate
SMILESCCOC(=O)C(Br)CCI
InChIInChI=1S/C6H10BrIO2/c1-2-10-6(9)5(7)3-4-8/h5H,2-4H2,1H3
InChIKeyIVKYMUXCZDSDIE-UHFFFAOYSA-N
MW320.95 g/mol
LogP2.14
Rot. Bonds4

About ethyl 2-bromo-4-iodobutanoate

ethyl 2-bromo-4-iodobutanoate (PubChem CID 58845550) has the molecular formula C6H10BrIO2 and a molecular weight of 320.95 g/mol. Its IUPAC name is ethyl 2-bromo-4-iodobutanoate.

Molecular Properties

Compound Nameethyl 2-bromo-4-iodobutanoate
PubChem CID58845550
Molecular FormulaC6H10BrIO2
Molecular Weight320.95 g/mol
Exact Mass319.89
IUPAC Nameethyl 2-bromo-4-iodobutanoate
SMILESCCOC(=O)C(Br)CCI
InChIInChI=1S/C6H10BrIO2/c1-2-10-6(9)5(7)3-4-8/h5H,2-4H2,1H3
InChIKeyIVKYMUXCZDSDIE-UHFFFAOYSA-N
XLogP2.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.95
LogP ≤ 52.14
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-4-iodobutanoate?
The IUPAC name of ethyl 2-bromo-4-iodobutanoate (CID 58845550) is ethyl 2-bromo-4-iodobutanoate.
What is the SMILES notation for ethyl 2-bromo-4-iodobutanoate?
The canonical SMILES for ethyl 2-bromo-4-iodobutanoate is CCOC(=O)C(Br)CCI.
What is the InChIKey of ethyl 2-bromo-4-iodobutanoate?
The InChIKey is IVKYMUXCZDSDIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10BrIO2/c1-2-10-6(9)5(7)3-4-8/h5H,2-4H2,1H3.
What are the key properties of ethyl 2-bromo-4-iodobutanoate?
ethyl 2-bromo-4-iodobutanoate has a molecular weight of 320.95 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-4-iodobutanoate is sourced from PubChem (CID 58845550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).