3-(hydroxymethyl)-5-iodobenzonitrile

C8H6INO — CID 118268864

IUPAC3-(hydroxymethyl)-5-iodobenzonitrile
SMILESN#Cc1cc(I)cc(CO)c1
InChIInChI=1S/C8H6INO/c9-8-2-6(4-10)1-7(3-8)5-11/h1-3,11H,5H2
InChIKeyHSPPRBARKXCMOU-UHFFFAOYSA-N
MW259.05 g/mol
LogP1.66
Rot. Bonds1

About 3-(hydroxymethyl)-5-iodobenzonitrile

3-(hydroxymethyl)-5-iodobenzonitrile (PubChem CID 118268864) has the molecular formula C8H6INO and a molecular weight of 259.05 g/mol. Its IUPAC name is 3-(hydroxymethyl)-5-iodobenzonitrile.

Molecular Properties

Compound Name3-(hydroxymethyl)-5-iodobenzonitrile
PubChem CID118268864
Molecular FormulaC8H6INO
Molecular Weight259.05 g/mol
Exact Mass258.95
IUPAC Name3-(hydroxymethyl)-5-iodobenzonitrile
SMILESN#Cc1cc(I)cc(CO)c1
InChIInChI=1S/C8H6INO/c9-8-2-6(4-10)1-7(3-8)5-11/h1-3,11H,5H2
InChIKeyHSPPRBARKXCMOU-UHFFFAOYSA-N
XLogP1.66
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.05
LogP ≤ 51.66
H-Bond Donors ≤ 51
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 3-(hydroxymethyl)-5-iodobenzonitrile?
The IUPAC name of 3-(hydroxymethyl)-5-iodobenzonitrile (CID 118268864) is 3-(hydroxymethyl)-5-iodobenzonitrile.
What is the SMILES notation for 3-(hydroxymethyl)-5-iodobenzonitrile?
The canonical SMILES for 3-(hydroxymethyl)-5-iodobenzonitrile is N#Cc1cc(I)cc(CO)c1.
What is the InChIKey of 3-(hydroxymethyl)-5-iodobenzonitrile?
The InChIKey is HSPPRBARKXCMOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6INO/c9-8-2-6(4-10)1-7(3-8)5-11/h1-3,11H,5H2.
What are the key properties of 3-(hydroxymethyl)-5-iodobenzonitrile?
3-(hydroxymethyl)-5-iodobenzonitrile has a molecular weight of 259.05 g/mol, XLogP of 1.66, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-5-iodobenzonitrile is sourced from PubChem (CID 118268864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).