tert-butyl 5-hydroxy-3-iodopyridine-2-carboxylate

C10H12INO3 — CID 133063899

IUPACtert-butyl 5-hydroxy-3-iodopyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)c1ncc(O)cc1I
InChIInChI=1S/C10H12INO3/c1-10(2,3)15-9(14)8-7(11)4-6(13)5-12-8/h4-5,13H,1-3H3
InChIKeyZXEFNQJSERRQDO-UHFFFAOYSA-N
MW321.11 g/mol
LogP2.35
Rot. Bonds1

About tert-butyl 5-hydroxy-3-iodopyridine-2-carboxylate

tert-butyl 5-hydroxy-3-iodopyridine-2-carboxylate (PubChem CID 133063899) has the molecular formula C10H12INO3 and a molecular weight of 321.11 g/mol. Its IUPAC name is tert-butyl 5-hydroxy-3-iodopyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-hydroxy-3-iodopyridine-2-carboxylate
PubChem CID133063899
Molecular FormulaC10H12INO3
Molecular Weight321.11 g/mol
Exact Mass320.99
IUPAC Nametert-butyl 5-hydroxy-3-iodopyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)c1ncc(O)cc1I
InChIInChI=1S/C10H12INO3/c1-10(2,3)15-9(14)8-7(11)4-6(13)5-12-8/h4-5,13H,1-3H3
InChIKeyZXEFNQJSERRQDO-UHFFFAOYSA-N
XLogP2.35
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.11
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-hydroxy-3-iodopyridine-2-carboxylate?
The IUPAC name of tert-butyl 5-hydroxy-3-iodopyridine-2-carboxylate (CID 133063899) is tert-butyl 5-hydroxy-3-iodopyridine-2-carboxylate.
What is the SMILES notation for tert-butyl 5-hydroxy-3-iodopyridine-2-carboxylate?
The canonical SMILES for tert-butyl 5-hydroxy-3-iodopyridine-2-carboxylate is CC(C)(C)OC(=O)c1ncc(O)cc1I.
What is the InChIKey of tert-butyl 5-hydroxy-3-iodopyridine-2-carboxylate?
The InChIKey is ZXEFNQJSERRQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12INO3/c1-10(2,3)15-9(14)8-7(11)4-6(13)5-12-8/h4-5,13H,1-3H3.
What are the key properties of tert-butyl 5-hydroxy-3-iodopyridine-2-carboxylate?
tert-butyl 5-hydroxy-3-iodopyridine-2-carboxylate has a molecular weight of 321.11 g/mol, XLogP of 2.35, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-hydroxy-3-iodopyridine-2-carboxylate is sourced from PubChem (CID 133063899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).