tert-butyl 7-iodo-1-benzofuran-2-carboxylate

C13H13IO3 — CID 135395995

IUPACtert-butyl 7-iodo-1-benzofuran-2-carboxylate
SMILESCC(C)(C)OC(=O)c1cc2cccc(I)c2o1
InChIInChI=1S/C13H13IO3/c1-13(2,3)17-12(15)10-7-8-5-4-6-9(14)11(8)16-10/h4-7H,1-3H3
InChIKeyFTFOSQGEPNYXPM-UHFFFAOYSA-N
MW344.15 g/mol
LogP3.99
Rot. Bonds1

About tert-butyl 7-iodo-1-benzofuran-2-carboxylate

tert-butyl 7-iodo-1-benzofuran-2-carboxylate (PubChem CID 135395995) has the molecular formula C13H13IO3 and a molecular weight of 344.15 g/mol. Its IUPAC name is tert-butyl 7-iodo-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-iodo-1-benzofuran-2-carboxylate
PubChem CID135395995
Molecular FormulaC13H13IO3
Molecular Weight344.15 g/mol
Exact Mass343.99
IUPAC Nametert-butyl 7-iodo-1-benzofuran-2-carboxylate
SMILESCC(C)(C)OC(=O)c1cc2cccc(I)c2o1
InChIInChI=1S/C13H13IO3/c1-13(2,3)17-12(15)10-7-8-5-4-6-9(14)11(8)16-10/h4-7H,1-3H3
InChIKeyFTFOSQGEPNYXPM-UHFFFAOYSA-N
XLogP3.99
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.15
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 7-iodo-1-benzofuran-2-carboxylate?
The IUPAC name of tert-butyl 7-iodo-1-benzofuran-2-carboxylate (CID 135395995) is tert-butyl 7-iodo-1-benzofuran-2-carboxylate.
What is the SMILES notation for tert-butyl 7-iodo-1-benzofuran-2-carboxylate?
The canonical SMILES for tert-butyl 7-iodo-1-benzofuran-2-carboxylate is CC(C)(C)OC(=O)c1cc2cccc(I)c2o1.
What is the InChIKey of tert-butyl 7-iodo-1-benzofuran-2-carboxylate?
The InChIKey is FTFOSQGEPNYXPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13IO3/c1-13(2,3)17-12(15)10-7-8-5-4-6-9(14)11(8)16-10/h4-7H,1-3H3.
What are the key properties of tert-butyl 7-iodo-1-benzofuran-2-carboxylate?
tert-butyl 7-iodo-1-benzofuran-2-carboxylate has a molecular weight of 344.15 g/mol, XLogP of 3.99, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-iodo-1-benzofuran-2-carboxylate is sourced from PubChem (CID 135395995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).