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

C10H9IO3 — CID 18370904

IUPACmethyl 3-(2-iodophenyl)-2-oxopropanoate
SMILESCOC(=O)C(=O)Cc1ccccc1I
InChIInChI=1S/C10H9IO3/c1-14-10(13)9(12)6-7-4-2-3-5-8(7)11/h2-5H,6H2,1H3
InChIKeyYIZZDXCHVVGMOW-UHFFFAOYSA-N
MW304.08 g/mol
LogP1.58
Rot. Bonds3

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

methyl 3-(2-iodophenyl)-2-oxopropanoate (PubChem CID 18370904) has the molecular formula C10H9IO3 and a molecular weight of 304.08 g/mol. Its IUPAC name is methyl 3-(2-iodophenyl)-2-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-(2-iodophenyl)-2-oxopropanoate
PubChem CID18370904
Molecular FormulaC10H9IO3
Molecular Weight304.08 g/mol
Exact Mass303.96
IUPAC Namemethyl 3-(2-iodophenyl)-2-oxopropanoate
SMILESCOC(=O)C(=O)Cc1ccccc1I
InChIInChI=1S/C10H9IO3/c1-14-10(13)9(12)6-7-4-2-3-5-8(7)11/h2-5H,6H2,1H3
InChIKeyYIZZDXCHVVGMOW-UHFFFAOYSA-N
XLogP1.58
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 ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-oxo-3-[2-(trifluoromethyl)phenyl]propanoate
CID 18370722
methyl (2S)-2-amino-3-(2-iodophenyl)propanoate
CID 20706036
methyl 3-(2-iodophenyl)-2-phenylpropanoate
CID 10737594
methyl 3-(2-butoxyphenyl)-2-oxopropanoate
CID 82161313
methyl 3-(1H-indol-7-yl)-2-oxopropanoate
CID 70445852
methyl 2-oxo-3-pyridin-2-ylpropanoate
CID 13353658
3-(2-iodophenyl)-2-methoxypropanoic acid
CID 70425557
dimethyl (2R)-2-hydroxy-3-[2-(2-iodophenyl)acetyl]oxybutanedioate
CID 134833424
methyl 4-(2-bromophenyl)-2-oxobutanoate
CID 18370164
methyl (2R)-2-amino-2-[(2-iodophenyl)methyl]butanoate
CID 102443843
(2R)-2-[[2-(2-iodophenyl)acetyl]amino]propanoic acid
CID 120526942
methyl 2-oxo-5,5-diphenylpentanoate
CID 18371006

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-iodophenyl)-2-oxopropanoate?
The IUPAC name of methyl 3-(2-iodophenyl)-2-oxopropanoate (CID 18370904) is methyl 3-(2-iodophenyl)-2-oxopropanoate.
What is the SMILES notation for methyl 3-(2-iodophenyl)-2-oxopropanoate?
The canonical SMILES for methyl 3-(2-iodophenyl)-2-oxopropanoate is COC(=O)C(=O)Cc1ccccc1I.
What is the InChIKey of methyl 3-(2-iodophenyl)-2-oxopropanoate?
The InChIKey is YIZZDXCHVVGMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9IO3/c1-14-10(13)9(12)6-7-4-2-3-5-8(7)11/h2-5H,6H2,1H3.
What are the key properties of methyl 3-(2-iodophenyl)-2-oxopropanoate?
methyl 3-(2-iodophenyl)-2-oxopropanoate has a molecular weight of 304.08 g/mol, XLogP of 1.58, 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)-2-oxopropanoate is sourced from PubChem (CID 18370904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).