4-(7-chloro-1,3-benzoxazol-2-yl)-2,6-diiodophenol

C13H6ClI2NO2 — CID 135567304

IUPAC4-(7-chloro-1,3-benzoxazol-2-yl)-2,6-diiodophenol
SMILESOc1c(I)cc(-c2nc3cccc(Cl)c3o2)cc1I
InChIInChI=1S/C13H6ClI2NO2/c14-7-2-1-3-10-12(7)19-13(17-10)6-4-8(15)11(18)9(16)5-6/h1-5,18H
InChIKeyVVINERCPKRFEOL-UHFFFAOYSA-N
MW497.46 g/mol
LogP5.06
Rot. Bonds1

About 4-(7-chloro-1,3-benzoxazol-2-yl)-2,6-diiodophenol

4-(7-chloro-1,3-benzoxazol-2-yl)-2,6-diiodophenol (PubChem CID 135567304) has the molecular formula C13H6ClI2NO2 and a molecular weight of 497.46 g/mol. Its IUPAC name is 4-(7-chloro-1,3-benzoxazol-2-yl)-2,6-diiodophenol.

Molecular Properties

Compound Name4-(7-chloro-1,3-benzoxazol-2-yl)-2,6-diiodophenol
PubChem CID135567304
Molecular FormulaC13H6ClI2NO2
Molecular Weight497.46 g/mol
Exact Mass496.82
IUPAC Name4-(7-chloro-1,3-benzoxazol-2-yl)-2,6-diiodophenol
SMILESOc1c(I)cc(-c2nc3cccc(Cl)c3o2)cc1I
InChIInChI=1S/C13H6ClI2NO2/c14-7-2-1-3-10-12(7)19-13(17-10)6-4-8(15)11(18)9(16)5-6/h1-5,18H
InChIKeyVVINERCPKRFEOL-UHFFFAOYSA-N
XLogP5.06
TPSA46.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.46
LogP ≤ 55.06
H-Bond Donors ≤ 51
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 4-(7-chloro-1,3-benzoxazol-2-yl)-2,6-diiodophenol?
The IUPAC name of 4-(7-chloro-1,3-benzoxazol-2-yl)-2,6-diiodophenol (CID 135567304) is 4-(7-chloro-1,3-benzoxazol-2-yl)-2,6-diiodophenol.
What is the SMILES notation for 4-(7-chloro-1,3-benzoxazol-2-yl)-2,6-diiodophenol?
The canonical SMILES for 4-(7-chloro-1,3-benzoxazol-2-yl)-2,6-diiodophenol is Oc1c(I)cc(-c2nc3cccc(Cl)c3o2)cc1I.
What is the InChIKey of 4-(7-chloro-1,3-benzoxazol-2-yl)-2,6-diiodophenol?
The InChIKey is VVINERCPKRFEOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6ClI2NO2/c14-7-2-1-3-10-12(7)19-13(17-10)6-4-8(15)11(18)9(16)5-6/h1-5,18H.
What are the key properties of 4-(7-chloro-1,3-benzoxazol-2-yl)-2,6-diiodophenol?
4-(7-chloro-1,3-benzoxazol-2-yl)-2,6-diiodophenol has a molecular weight of 497.46 g/mol, XLogP of 5.06, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-chloro-1,3-benzoxazol-2-yl)-2,6-diiodophenol is sourced from PubChem (CID 135567304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).