ethyl 3-(125I)iodobenzoate

C9H9IO2 — CID 122674762

IUPACethyl 3-(125I)iodobenzoate
SMILESCCOC(=O)c1cccc([125I])c1
InChIInChI=1S/C9H9IO2/c1-2-12-9(11)7-4-3-5-8(10)6-7/h3-6H,2H2,1H3/i10-2
InChIKeyPOGCXCWRMMXDAQ-CKWBHOIGSA-N
MW274.07 g/mol
LogP2.47
Rot. Bonds2

About ethyl 3-(125I)iodobenzoate

ethyl 3-(125I)iodobenzoate (PubChem CID 122674762) has the molecular formula C9H9IO2 and a molecular weight of 274.07 g/mol. Its IUPAC name is ethyl 3-(125I)iodobenzoate.

Molecular Properties

Compound Nameethyl 3-(125I)iodobenzoate
PubChem CID122674762
Molecular FormulaC9H9IO2
Molecular Weight274.07 g/mol
Exact Mass273.96
IUPAC Nameethyl 3-(125I)iodobenzoate
SMILESCCOC(=O)c1cccc([125I])c1
InChIInChI=1S/C9H9IO2/c1-2-12-9(11)7-4-3-5-8(10)6-7/h3-6H,2H2,1H3/i10-2
InChIKeyPOGCXCWRMMXDAQ-CKWBHOIGSA-N
XLogP2.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.07
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl 3-acetylbenzoate
CID 11298463
ethyl 3-(aminomethyl)benzoate
CID 15079215
ethyl 3-(hydrazinecarbonyl)benzoate
CID 131844336
ethyl 3-(4-ethoxycarbonylphenyl)benzoate
CID 10859487
bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl benzoate
CID 67172925
CID 158970570
CID 158970570
ethyl 3-acetamidobenzoate
CID 700589
CID 66714636
CID 66714636
(3-ethoxycarbonylphenyl)iminoazanium
CID 144841840
lithium 3-ethoxycarbonylbenzenesulfonate
CID 161286233
ethyl 3-[(dimethylamino)methyl]benzoate
CID 118181907

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(125I)iodobenzoate?
The IUPAC name of ethyl 3-(125I)iodobenzoate (CID 122674762) is ethyl 3-(125I)iodobenzoate.
What is the SMILES notation for ethyl 3-(125I)iodobenzoate?
The canonical SMILES for ethyl 3-(125I)iodobenzoate is CCOC(=O)c1cccc([125I])c1.
What is the InChIKey of ethyl 3-(125I)iodobenzoate?
The InChIKey is POGCXCWRMMXDAQ-CKWBHOIGSA-N. The full InChI is InChI=1S/C9H9IO2/c1-2-12-9(11)7-4-3-5-8(10)6-7/h3-6H,2H2,1H3/i10-2.
What are the key properties of ethyl 3-(125I)iodobenzoate?
ethyl 3-(125I)iodobenzoate has a molecular weight of 274.07 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(125I)iodobenzoate is sourced from PubChem (CID 122674762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).