2-[3-(hydroxymethyl)-4-iodophenoxy]benzonitrile

C14H10INO2 — CID 175383424

IUPAC2-[3-(hydroxymethyl)-4-iodophenoxy]benzonitrile
SMILESN#Cc1ccccc1Oc1ccc(I)c(CO)c1
InChIInChI=1S/C14H10INO2/c15-13-6-5-12(7-11(13)9-17)18-14-4-2-1-3-10(14)8-16/h1-7,17H,9H2
InChIKeySQPJLBHEECLIMJ-UHFFFAOYSA-N
MW351.14 g/mol
LogP3.45
Rot. Bonds3

About 2-[3-(hydroxymethyl)-4-iodophenoxy]benzonitrile

2-[3-(hydroxymethyl)-4-iodophenoxy]benzonitrile (PubChem CID 175383424) has the molecular formula C14H10INO2 and a molecular weight of 351.14 g/mol. Its IUPAC name is 2-[3-(hydroxymethyl)-4-iodophenoxy]benzonitrile.

Molecular Properties

Compound Name2-[3-(hydroxymethyl)-4-iodophenoxy]benzonitrile
PubChem CID175383424
Molecular FormulaC14H10INO2
Molecular Weight351.14 g/mol
Exact Mass350.98
IUPAC Name2-[3-(hydroxymethyl)-4-iodophenoxy]benzonitrile
SMILESN#Cc1ccccc1Oc1ccc(I)c(CO)c1
InChIInChI=1S/C14H10INO2/c15-13-6-5-12(7-11(13)9-17)18-14-4-2-1-3-10(14)8-16/h1-7,17H,9H2
InChIKeySQPJLBHEECLIMJ-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

4-[3-(hydroxymethyl)-4-iodophenoxy]benzonitrile
CID 165180431
2-[3-bromo-4-(bromomethyl)phenoxy]benzonitrile
CID 114060599
2-(3,4-difluorophenoxy)benzonitrile
CID 43429840
2-(2-cyanophenoxy)benzonitrile
CID 13435570
2-(5-chloro-2-iodophenoxy)benzonitrile
CID 142659292
2-(3-bromophenoxy)benzonitrile
CID 28602353
2-(3-ethoxyphenoxy)benzonitrile
CID 62336711
4-(2-cyanophenoxy)benzamide
CID 28825078
2-(4-amino-3-methoxyphenoxy)benzonitrile
CID 63677591
2-bromo-4-[2-(2-hydroxyethyl)phenoxy]benzonitrile
CID 107712390
2-[4-(1-hydroxyethyl)phenoxy]benzonitrile
CID 43506326
ethyl 2-amino-5-(2-cyanophenoxy)benzoate
CID 61305610

Frequently Asked Questions

What is the IUPAC name of 2-[3-(hydroxymethyl)-4-iodophenoxy]benzonitrile?
The IUPAC name of 2-[3-(hydroxymethyl)-4-iodophenoxy]benzonitrile (CID 175383424) is 2-[3-(hydroxymethyl)-4-iodophenoxy]benzonitrile.
What is the SMILES notation for 2-[3-(hydroxymethyl)-4-iodophenoxy]benzonitrile?
The canonical SMILES for 2-[3-(hydroxymethyl)-4-iodophenoxy]benzonitrile is N#Cc1ccccc1Oc1ccc(I)c(CO)c1.
What is the InChIKey of 2-[3-(hydroxymethyl)-4-iodophenoxy]benzonitrile?
The InChIKey is SQPJLBHEECLIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10INO2/c15-13-6-5-12(7-11(13)9-17)18-14-4-2-1-3-10(14)8-16/h1-7,17H,9H2.
What are the key properties of 2-[3-(hydroxymethyl)-4-iodophenoxy]benzonitrile?
2-[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 2-[3-(hydroxymethyl)-4-iodophenoxy]benzonitrile is sourced from PubChem (CID 175383424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).