ethyl 5-hydroxy-2-iodobenzoate

C9H9IO3 — CID 3629154

IUPACethyl 5-hydroxy-2-iodobenzoate
SMILESCCOC(=O)c1cc(O)ccc1I
InChIInChI=1S/C9H9IO3/c1-2-13-9(12)7-5-6(11)3-4-8(7)10/h3-5,11H,2H2,1H3
InChIKeyBXQKOHCATJNBOZ-UHFFFAOYSA-N
MW292.07 g/mol
LogP2.17
Rot. Bonds2

About ethyl 5-hydroxy-2-iodobenzoate

ethyl 5-hydroxy-2-iodobenzoate (PubChem CID 3629154) has the molecular formula C9H9IO3 and a molecular weight of 292.07 g/mol. Its IUPAC name is ethyl 5-hydroxy-2-iodobenzoate.

Molecular Properties

Compound Nameethyl 5-hydroxy-2-iodobenzoate
PubChem CID3629154
Molecular FormulaC9H9IO3
Molecular Weight292.07 g/mol
Exact Mass291.96
IUPAC Nameethyl 5-hydroxy-2-iodobenzoate
SMILESCCOC(=O)c1cc(O)ccc1I
InChIInChI=1S/C9H9IO3/c1-2-13-9(12)7-5-6(11)3-4-8(7)10/h3-5,11H,2H2,1H3
InChIKeyBXQKOHCATJNBOZ-UHFFFAOYSA-N
XLogP2.17
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.07
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-hydrazinyl-2-iodobenzoate
CID 130775053
ethyl 2-iodo-5-(2-oxopropyl)benzoate
CID 134642714
CID 155601237
CID 155601237
ethyl 5-(2-hydroxyethoxy)-2-iodobenzoate
CID 3737455
ethyl 5-(4-ethylphenyl)sulfanyl-2-iodobenzoate
CID 91878180
ethyl 4-hydroxy-2-propylbenzoate
CID 66937592
ethyl 5-(4-bromophenyl)sulfanyl-2-iodobenzoate
CID 91877185
ethyl 2-hydroxy-4-iodo-5-methylbenzoate
CID 166715745
ethyl 2-iodo-5-nitrobenzoate;2-iodo-5-nitrobenzoic acid
CID 158664994
ethyl 2,3,5-trihydroxybenzoate
CID 139843169
ethyl 2,4-diiodo-5-methoxybenzoate
CID 134645167
ethyl 2-(3-ethoxy-3-oxopropyl)-4-hydroxybenzoate
CID 134641178

Frequently Asked Questions

What is the IUPAC name of ethyl 5-hydroxy-2-iodobenzoate?
The IUPAC name of ethyl 5-hydroxy-2-iodobenzoate (CID 3629154) is ethyl 5-hydroxy-2-iodobenzoate.
What is the SMILES notation for ethyl 5-hydroxy-2-iodobenzoate?
The canonical SMILES for ethyl 5-hydroxy-2-iodobenzoate is CCOC(=O)c1cc(O)ccc1I.
What is the InChIKey of ethyl 5-hydroxy-2-iodobenzoate?
The InChIKey is BXQKOHCATJNBOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9IO3/c1-2-13-9(12)7-5-6(11)3-4-8(7)10/h3-5,11H,2H2,1H3.
What are the key properties of ethyl 5-hydroxy-2-iodobenzoate?
ethyl 5-hydroxy-2-iodobenzoate has a molecular weight of 292.07 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-hydroxy-2-iodobenzoate is sourced from PubChem (CID 3629154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).