5-iodo-1,1,3,3-tetramethyl-2-benzofuran

C12H15IO — CID 176929378

IUPAC5-iodo-1,1,3,3-tetramethyl-2-benzofuran
SMILESCC1(C)OC(C)(C)c2cc(I)ccc21
InChIInChI=1S/C12H15IO/c1-11(2)9-6-5-8(13)7-10(9)12(3,4)14-11/h5-7H,1-4H3
InChIKeyLGDCAUAAKAYXOS-UHFFFAOYSA-N
MW302.15 g/mol
LogP3.79
Rot. Bonds

About 5-iodo-1,1,3,3-tetramethyl-2-benzofuran

5-iodo-1,1,3,3-tetramethyl-2-benzofuran (PubChem CID 176929378) has the molecular formula C12H15IO and a molecular weight of 302.15 g/mol. Its IUPAC name is 5-iodo-1,1,3,3-tetramethyl-2-benzofuran.

Molecular Properties

Compound Name5-iodo-1,1,3,3-tetramethyl-2-benzofuran
PubChem CID176929378
Molecular FormulaC12H15IO
Molecular Weight302.15 g/mol
Exact Mass302.02
IUPAC Name5-iodo-1,1,3,3-tetramethyl-2-benzofuran
SMILESCC1(C)OC(C)(C)c2cc(I)ccc21
InChIInChI=1S/C12H15IO/c1-11(2)9-6-5-8(13)7-10(9)12(3,4)14-11/h5-7H,1-4H3
InChIKeyLGDCAUAAKAYXOS-UHFFFAOYSA-N
XLogP3.79
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.15
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-1,1,3,3-tetramethyl-2-benzofuran?
The IUPAC name of 5-iodo-1,1,3,3-tetramethyl-2-benzofuran (CID 176929378) is 5-iodo-1,1,3,3-tetramethyl-2-benzofuran.
What is the SMILES notation for 5-iodo-1,1,3,3-tetramethyl-2-benzofuran?
The canonical SMILES for 5-iodo-1,1,3,3-tetramethyl-2-benzofuran is CC1(C)OC(C)(C)c2cc(I)ccc21.
What is the InChIKey of 5-iodo-1,1,3,3-tetramethyl-2-benzofuran?
The InChIKey is LGDCAUAAKAYXOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15IO/c1-11(2)9-6-5-8(13)7-10(9)12(3,4)14-11/h5-7H,1-4H3.
What are the key properties of 5-iodo-1,1,3,3-tetramethyl-2-benzofuran?
5-iodo-1,1,3,3-tetramethyl-2-benzofuran has a molecular weight of 302.15 g/mol, XLogP of 3.79, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-1,1,3,3-tetramethyl-2-benzofuran is sourced from PubChem (CID 176929378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).