methyl 3-(2-iodophenyl)-3-oxopropanoate

C10H9IO3 — CID 2759370

IUPACmethyl 3-(2-iodophenyl)-3-oxopropanoate
SMILESCOC(=O)CC(=O)c1ccccc1I
InChIInChI=1S/C10H9IO3/c1-14-10(13)6-9(12)7-4-2-3-5-8(7)11/h2-5H,6H2,1H3
InChIKeyLGFREBKLHSCRQF-UHFFFAOYSA-N
MW304.08 g/mol
LogP2.04
Rot. Bonds3

About methyl 3-(2-iodophenyl)-3-oxopropanoate

methyl 3-(2-iodophenyl)-3-oxopropanoate (PubChem CID 2759370) has the molecular formula C10H9IO3 and a molecular weight of 304.08 g/mol. Its IUPAC name is methyl 3-(2-iodophenyl)-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-(2-iodophenyl)-3-oxopropanoate
PubChem CID2759370
Molecular FormulaC10H9IO3
Molecular Weight304.08 g/mol
Exact Mass303.96
IUPAC Namemethyl 3-(2-iodophenyl)-3-oxopropanoate
SMILESCOC(=O)CC(=O)c1ccccc1I
InChIInChI=1S/C10H9IO3/c1-14-10(13)6-9(12)7-4-2-3-5-8(7)11/h2-5H,6H2,1H3
InChIKeyLGFREBKLHSCRQF-UHFFFAOYSA-N
XLogP2.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.08
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

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methyl 3-(2,3-dichlorophenyl)-3-oxopropanoate
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methyl 3-(2-methylphenyl)-3-oxopropanoate;1-phenylpropan-1-one
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2-iodo-N-[2-(2-methoxyethylamino)-2-oxoethyl]benzamide
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2-iodo-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-iodophenyl)-3-oxopropanoate?
The IUPAC name of methyl 3-(2-iodophenyl)-3-oxopropanoate (CID 2759370) is methyl 3-(2-iodophenyl)-3-oxopropanoate.
What is the SMILES notation for methyl 3-(2-iodophenyl)-3-oxopropanoate?
The canonical SMILES for methyl 3-(2-iodophenyl)-3-oxopropanoate is COC(=O)CC(=O)c1ccccc1I.
What is the InChIKey of methyl 3-(2-iodophenyl)-3-oxopropanoate?
The InChIKey is LGFREBKLHSCRQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9IO3/c1-14-10(13)6-9(12)7-4-2-3-5-8(7)11/h2-5H,6H2,1H3.
What are the key properties of methyl 3-(2-iodophenyl)-3-oxopropanoate?
methyl 3-(2-iodophenyl)-3-oxopropanoate has a molecular weight of 304.08 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-iodophenyl)-3-oxopropanoate is sourced from PubChem (CID 2759370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).