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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Related Compounds

4-(4-pyrrolidin-1-ylphenyl)morpholine
CID 67305085
4-[4-(bromomethyl)phenyl]-1,4-oxazepane
CID 107082990
(1R)-1-[4-(1,4-oxazepan-4-yl)phenyl]ethanol
CID 78941068
4-(1,4-oxazepan-4-yl)benzenecarbothioamide
CID 62974018
2-[4-(1,4-oxazepan-4-yl)phenyl]ethanamine
CID 63786659
13-[4-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]phenyl]-1,4,7,10-tetraoxa-13-azacyclopentadecane
CID 102533214
N-[[4-(1,4-oxazepan-4-yl)phenyl]methyl]cyclopropanamine
CID 62974165
16-(4-methylphenyl)-1,4,7,10,13-pentaoxa-16-azacyclooctadecane
CID 71419396
4-[4-[2-(4-morpholin-4-ylphenyl)ethenyl]phenyl]morpholine
CID 141350180
13-(4-fluorophenyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane
CID 102356016
[2-fluoro-4-(1,4-oxazepan-4-yl)phenyl]methanamine
CID 115366849
2-bromo-4-(1,4-oxazepan-4-yl)benzoic acid
CID 107282034

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).