3-(3-iodophenyl)-2-oxopropanoic acid

C9H7IO3 — CID 127018945

IUPAC3-(3-iodophenyl)-2-oxopropanoic acid
SMILESO=C(O)C(=O)Cc1cccc(I)c1
InChIInChI=1S/C9H7IO3/c10-7-3-1-2-6(4-7)5-8(11)9(12)13/h1-4H,5H2,(H,12,13)
InChIKeyWLOJXCHNRKOQOZ-UHFFFAOYSA-N
MW290.06 g/mol
LogP1.49
Rot. Bonds3

About 3-(3-iodophenyl)-2-oxopropanoic acid

3-(3-iodophenyl)-2-oxopropanoic acid (PubChem CID 127018945) has the molecular formula C9H7IO3 and a molecular weight of 290.06 g/mol. Its IUPAC name is 3-(3-iodophenyl)-2-oxopropanoic acid.

Molecular Properties

Compound Name3-(3-iodophenyl)-2-oxopropanoic acid
PubChem CID127018945
Molecular FormulaC9H7IO3
Molecular Weight290.06 g/mol
Exact Mass289.94
IUPAC Name3-(3-iodophenyl)-2-oxopropanoic acid
SMILESO=C(O)C(=O)Cc1cccc(I)c1
InChIInChI=1S/C9H7IO3/c10-7-3-1-2-6(4-7)5-8(11)9(12)13/h1-4H,5H2,(H,12,13)
InChIKeyWLOJXCHNRKOQOZ-UHFFFAOYSA-N
XLogP1.49
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.06
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-iodophenyl)-N-methylacetamide
CID 130614224
1-cyclopentyl-2-(3-iodophenyl)ethanone
CID 158596925
1-(3-iodophenyl)-2-phenylethanone
CID 24723883
propyl 2-(3-iodophenyl)acetate
CID 139697967
2-hydroxy-N-[(3-iodophenyl)methyl]-2-oxoethanimine oxide
CID 87931569
3-(3-iodophenyl)-2,2-dimethylpropanoic acid
CID 138508187
2-oxo-3-(3-propoxyphenyl)propanoic acid
CID 62497459
2-(3-iodophenyl)-1-piperazin-1-ylethanone
CID 119400955
15-(3-iodophenyl)pentadecanoic acid
CID 14771645
4-[[2-(3-iodophenyl)acetyl]amino]-4-methylpentanoic acid
CID 119357254
2-[3-(carboxylatomethyl)phenyl]acetate
CID 6931669
2-(3-iodophenyl)-1-piperazin-1-ylethanone;hydrochloride
CID 119400954

Frequently Asked Questions

What is the IUPAC name of 3-(3-iodophenyl)-2-oxopropanoic acid?
The IUPAC name of 3-(3-iodophenyl)-2-oxopropanoic acid (CID 127018945) is 3-(3-iodophenyl)-2-oxopropanoic acid.
What is the SMILES notation for 3-(3-iodophenyl)-2-oxopropanoic acid?
The canonical SMILES for 3-(3-iodophenyl)-2-oxopropanoic acid is O=C(O)C(=O)Cc1cccc(I)c1.
What is the InChIKey of 3-(3-iodophenyl)-2-oxopropanoic acid?
The InChIKey is WLOJXCHNRKOQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7IO3/c10-7-3-1-2-6(4-7)5-8(11)9(12)13/h1-4H,5H2,(H,12,13).
What are the key properties of 3-(3-iodophenyl)-2-oxopropanoic acid?
3-(3-iodophenyl)-2-oxopropanoic acid has a molecular weight of 290.06 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-iodophenyl)-2-oxopropanoic acid is sourced from PubChem (CID 127018945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).