(2-iodophenyl) 3-bromopropanoate

C9H8BrIO2 — CID 102051950

IUPAC(2-iodophenyl) 3-bromopropanoate
SMILESO=C(CCBr)Oc1ccccc1I
InChIInChI=1S/C9H8BrIO2/c10-6-5-9(12)13-8-4-2-1-3-7(8)11/h1-4H,5-6H2
InChIKeyASPXACHDGQQOET-UHFFFAOYSA-N
MW354.97 g/mol
LogP2.98
Rot. Bonds3

About (2-iodophenyl) 3-bromopropanoate

(2-iodophenyl) 3-bromopropanoate (PubChem CID 102051950) has the molecular formula C9H8BrIO2 and a molecular weight of 354.97 g/mol. Its IUPAC name is (2-iodophenyl) 3-bromopropanoate.

Molecular Properties

Compound Name(2-iodophenyl) 3-bromopropanoate
PubChem CID102051950
Molecular FormulaC9H8BrIO2
Molecular Weight354.97 g/mol
Exact Mass353.88
IUPAC Name(2-iodophenyl) 3-bromopropanoate
SMILESO=C(CCBr)Oc1ccccc1I
InChIInChI=1S/C9H8BrIO2/c10-6-5-9(12)13-8-4-2-1-3-7(8)11/h1-4H,5-6H2
InChIKeyASPXACHDGQQOET-UHFFFAOYSA-N
XLogP2.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.97
LogP ≤ 52.98
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-iodophenyl) 3-bromopropanoate?
The IUPAC name of (2-iodophenyl) 3-bromopropanoate (CID 102051950) is (2-iodophenyl) 3-bromopropanoate.
What is the SMILES notation for (2-iodophenyl) 3-bromopropanoate?
The canonical SMILES for (2-iodophenyl) 3-bromopropanoate is O=C(CCBr)Oc1ccccc1I.
What is the InChIKey of (2-iodophenyl) 3-bromopropanoate?
The InChIKey is ASPXACHDGQQOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrIO2/c10-6-5-9(12)13-8-4-2-1-3-7(8)11/h1-4H,5-6H2.
What are the key properties of (2-iodophenyl) 3-bromopropanoate?
(2-iodophenyl) 3-bromopropanoate has a molecular weight of 354.97 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-iodophenyl) 3-bromopropanoate is sourced from PubChem (CID 102051950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).