4-[3-(hydroxymethyl)-4-iodophenoxy]benzonitrile

C14H10INO2 — CID 165180431

IUPAC4-[3-(hydroxymethyl)-4-iodophenoxy]benzonitrile
SMILESN#Cc1ccc(Oc2ccc(I)c(CO)c2)cc1
InChIInChI=1S/C14H10INO2/c15-14-6-5-13(7-11(14)9-17)18-12-3-1-10(8-16)2-4-12/h1-7,17H,9H2
InChIKeyZUAMDOAGCKLQEO-UHFFFAOYSA-N
MW351.14 g/mol
LogP3.45
Rot. Bonds3

About 4-[3-(hydroxymethyl)-4-iodophenoxy]benzonitrile

4-[3-(hydroxymethyl)-4-iodophenoxy]benzonitrile (PubChem CID 165180431) has the molecular formula C14H10INO2 and a molecular weight of 351.14 g/mol. Its IUPAC name is 4-[3-(hydroxymethyl)-4-iodophenoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-(hydroxymethyl)-4-iodophenoxy]benzonitrile
PubChem CID165180431
Molecular FormulaC14H10INO2
Molecular Weight351.14 g/mol
Exact Mass350.98
IUPAC Name4-[3-(hydroxymethyl)-4-iodophenoxy]benzonitrile
SMILESN#Cc1ccc(Oc2ccc(I)c(CO)c2)cc1
InChIInChI=1S/C14H10INO2/c15-14-6-5-13(7-11(14)9-17)18-12-3-1-10(8-16)2-4-12/h1-7,17H,9H2
InChIKeyZUAMDOAGCKLQEO-UHFFFAOYSA-N
XLogP3.45
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.14
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(hydroxymethyl)-4-iodophenoxy]benzonitrile
CID 175383424
acetic acid;4-[4-bromo-3-(hydroxymethyl)phenoxy]benzonitrile
CID 175073822
4-[5-chloro-2-(hydroxymethyl)phenoxy]benzonitrile
CID 114846043
4-(4-chloro-3-iodophenoxy)benzonitrile
CID 59601645
4-(3-iodophenoxy)benzonitrile
CID 43137980
4-[3-(4-cyanophenoxy)-4-ethylphenoxy]benzonitrile
CID 19038454
[2-(chloromethyl)-4-(4-cyanophenoxy)phenyl]boronic acid
CID 155775187
4-[[3-(hydroxymethyl)-2-pyridinyl]oxy]benzonitrile
CID 114056436
4-[3-chloro-4-(chloromethyl)phenoxy]benzonitrile
CID 114064507
bis([4-(4-cyanophenoxy)-2-(hydroxymethyl)phenyl]-[[4-(4-cyanophenoxy)-2-(hydroxymethyl)phenyl]-[hydroxy-[2-(hydroxymethyl)-4-(4-methylphenoxy)phenyl]boranyl]oxyboranyl]oxyborinic acid);[4-fluoro-2-(hydroxymethyl)phenyl]-[[4-fluoro-2-(hydroxymethyl)phenyl]-[[4-fluoro-2-(hydroxymethyl)phenyl]-hydroxyboranyl]oxyboranyl]oxyborinic acid
CID 158268924
(2S,3S,4S,5R)-6-[4-(4-cyanophenoxy)-2-(hydroxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 169433544
[4-(4-cyanophenoxy)-2-(hydroxymethyl)phenyl]-[2-[[4-(4-cyanophenoxy)-2-(hydroxymethyl)phenyl]-[[4-(4-cyanophenoxy)-2-(hydroxymethyl)phenyl]-hydroxyboranyl]oxyboranyl]pentan-2-yloxy]borinic acid
CID 90327135

Frequently Asked Questions

What is the IUPAC name of 4-[3-(hydroxymethyl)-4-iodophenoxy]benzonitrile?
The IUPAC name of 4-[3-(hydroxymethyl)-4-iodophenoxy]benzonitrile (CID 165180431) is 4-[3-(hydroxymethyl)-4-iodophenoxy]benzonitrile.
What is the SMILES notation for 4-[3-(hydroxymethyl)-4-iodophenoxy]benzonitrile?
The canonical SMILES for 4-[3-(hydroxymethyl)-4-iodophenoxy]benzonitrile is N#Cc1ccc(Oc2ccc(I)c(CO)c2)cc1.
What is the InChIKey of 4-[3-(hydroxymethyl)-4-iodophenoxy]benzonitrile?
The InChIKey is ZUAMDOAGCKLQEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10INO2/c15-14-6-5-13(7-11(14)9-17)18-12-3-1-10(8-16)2-4-12/h1-7,17H,9H2.
What are the key properties of 4-[3-(hydroxymethyl)-4-iodophenoxy]benzonitrile?
4-[3-(hydroxymethyl)-4-iodophenoxy]benzonitrile has a molecular weight of 351.14 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(hydroxymethyl)-4-iodophenoxy]benzonitrile is sourced from PubChem (CID 165180431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).