4-(4-iodophenyl)-1,4-oxazepane

C11H14INO — CID 121246914

IUPAC4-(4-iodophenyl)-1,4-oxazepane
SMILESIc1ccc(N2CCCOCC2)cc1
InChIInChI=1S/C11H14INO/c12-10-2-4-11(5-3-10)13-6-1-8-14-9-7-13/h2-5H,1,6-9H2
InChIKeyWBWMUKRAFBISMB-UHFFFAOYSA-N
MW303.14 g/mol
LogP2.52
Rot. Bonds1

About 4-(4-iodophenyl)-1,4-oxazepane

4-(4-iodophenyl)-1,4-oxazepane (PubChem CID 121246914) has the molecular formula C11H14INO and a molecular weight of 303.14 g/mol. Its IUPAC name is 4-(4-iodophenyl)-1,4-oxazepane.

Molecular Properties

Compound Name4-(4-iodophenyl)-1,4-oxazepane
PubChem CID121246914
Molecular FormulaC11H14INO
Molecular Weight303.14 g/mol
Exact Mass303.01
IUPAC Name4-(4-iodophenyl)-1,4-oxazepane
SMILESIc1ccc(N2CCCOCC2)cc1
InChIInChI=1S/C11H14INO/c12-10-2-4-11(5-3-10)13-6-1-8-14-9-7-13/h2-5H,1,6-9H2
InChIKeyWBWMUKRAFBISMB-UHFFFAOYSA-N
XLogP2.52
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.14
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(4-iodophenyl)-1,4-oxazepane?
The IUPAC name of 4-(4-iodophenyl)-1,4-oxazepane (CID 121246914) is 4-(4-iodophenyl)-1,4-oxazepane.
What is the SMILES notation for 4-(4-iodophenyl)-1,4-oxazepane?
The canonical SMILES for 4-(4-iodophenyl)-1,4-oxazepane is Ic1ccc(N2CCCOCC2)cc1.
What is the InChIKey of 4-(4-iodophenyl)-1,4-oxazepane?
The InChIKey is WBWMUKRAFBISMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14INO/c12-10-2-4-11(5-3-10)13-6-1-8-14-9-7-13/h2-5H,1,6-9H2.
What are the key properties of 4-(4-iodophenyl)-1,4-oxazepane?
4-(4-iodophenyl)-1,4-oxazepane has a molecular weight of 303.14 g/mol, XLogP of 2.52, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-iodophenyl)-1,4-oxazepane is sourced from PubChem (CID 121246914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).