2-iodo-6-phenoxybenzoic acid

C13H9IO3 — CID 139966933

IUPAC2-iodo-6-phenoxybenzoic acid
SMILESO=C(O)c1c(I)cccc1Oc1ccccc1
InChIInChI=1S/C13H9IO3/c14-10-7-4-8-11(12(10)13(15)16)17-9-5-2-1-3-6-9/h1-8H,(H,15,16)
InChIKeyMCUWCERRTOQUBE-UHFFFAOYSA-N
MW340.12 g/mol
LogP3.78
Rot. Bonds3

About 2-iodo-6-phenoxybenzoic acid

2-iodo-6-phenoxybenzoic acid (PubChem CID 139966933) has the molecular formula C13H9IO3 and a molecular weight of 340.12 g/mol. Its IUPAC name is 2-iodo-6-phenoxybenzoic acid.

Molecular Properties

Compound Name2-iodo-6-phenoxybenzoic acid
PubChem CID139966933
Molecular FormulaC13H9IO3
Molecular Weight340.12 g/mol
Exact Mass339.96
IUPAC Name2-iodo-6-phenoxybenzoic acid
SMILESO=C(O)c1c(I)cccc1Oc1ccccc1
InChIInChI=1S/C13H9IO3/c14-10-7-4-8-11(12(10)13(15)16)17-9-5-2-1-3-6-9/h1-8H,(H,15,16)
InChIKeyMCUWCERRTOQUBE-UHFFFAOYSA-N
XLogP3.78
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.12
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,6-bis(3-aminophenoxy)benzoic acid
CID 154115522
2-fluoro-6-phenoxybenzoyl chloride
CID 156864797
2-(2-carboxy-3-hydroxyphenoxy)-6-hydroxybenzoic acid
CID 18628402
2-amino-3-fluoro-6-(2-iodophenoxy)benzoic acid
CID 83215477
2-amino-6-iodobenzoic acid
CID 12761007
2-(4-chlorophenoxy)-6-methylbenzoic acid
CID 53418754
phenyl 2-phenoxybenzoate
CID 2471273
3,4-diphenoxybenzoic acid
CID 70590459
2-phenoxy-6-[2-tri(propan-2-yl)silylethynyl]benzoic acid
CID 177453222
3-iodo-8-phenoxy-1H-quinolin-4-one
CID 102614929
bis[4-(2-phenoxyphenoxy)phenyl]methanone
CID 19849453
3,5-diiodo-4-phenoxybenzoic acid
CID 54460981

Frequently Asked Questions

What is the IUPAC name of 2-iodo-6-phenoxybenzoic acid?
The IUPAC name of 2-iodo-6-phenoxybenzoic acid (CID 139966933) is 2-iodo-6-phenoxybenzoic acid.
What is the SMILES notation for 2-iodo-6-phenoxybenzoic acid?
The canonical SMILES for 2-iodo-6-phenoxybenzoic acid is O=C(O)c1c(I)cccc1Oc1ccccc1.
What is the InChIKey of 2-iodo-6-phenoxybenzoic acid?
The InChIKey is MCUWCERRTOQUBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9IO3/c14-10-7-4-8-11(12(10)13(15)16)17-9-5-2-1-3-6-9/h1-8H,(H,15,16).
What are the key properties of 2-iodo-6-phenoxybenzoic acid?
2-iodo-6-phenoxybenzoic acid has a molecular weight of 340.12 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-6-phenoxybenzoic acid is sourced from PubChem (CID 139966933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).