4-[5-chloro-2-(hydroxymethyl)phenoxy]benzonitrile

C14H10ClNO2 — CID 114846043

IUPAC4-[5-chloro-2-(hydroxymethyl)phenoxy]benzonitrile
SMILESN#Cc1ccc(Oc2cc(Cl)ccc2CO)cc1
InChIInChI=1S/C14H10ClNO2/c15-12-4-3-11(9-17)14(7-12)18-13-5-1-10(8-16)2-6-13/h1-7,17H,9H2
InChIKeyGBWBORNWAQELSG-UHFFFAOYSA-N
MW259.69 g/mol
LogP3.50
Rot. Bonds3

About 4-[5-chloro-2-(hydroxymethyl)phenoxy]benzonitrile

4-[5-chloro-2-(hydroxymethyl)phenoxy]benzonitrile (PubChem CID 114846043) has the molecular formula C14H10ClNO2 and a molecular weight of 259.69 g/mol. Its IUPAC name is 4-[5-chloro-2-(hydroxymethyl)phenoxy]benzonitrile.

Molecular Properties

Compound Name4-[5-chloro-2-(hydroxymethyl)phenoxy]benzonitrile
PubChem CID114846043
Molecular FormulaC14H10ClNO2
Molecular Weight259.69 g/mol
Exact Mass259.04
IUPAC Name4-[5-chloro-2-(hydroxymethyl)phenoxy]benzonitrile
SMILESN#Cc1ccc(Oc2cc(Cl)ccc2CO)cc1
InChIInChI=1S/C14H10ClNO2/c15-12-4-3-11(9-17)14(7-12)18-13-5-1-10(8-16)2-6-13/h1-7,17H,9H2
InChIKeyGBWBORNWAQELSG-UHFFFAOYSA-N
XLogP3.50
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.69
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-chloro-2-(4-chlorophenoxy)phenyl]methanol
CID 86078233
4-[3-(hydroxymethyl)-4-iodophenoxy]benzonitrile
CID 165180431
[2-(4-butan-2-ylphenoxy)-4-chlorophenyl]methanol
CID 107665830
2-[5-chloro-2-(hydroxymethyl)phenoxy]-6-fluorobenzonitrile
CID 114846109
argon;4-(4-chlorophenoxy)benzonitrile
CID 158538207
[4-[5-chloro-2-(methylaminomethyl)phenoxy]phenyl]methanol
CID 114856813
4-[3-chloro-4-(chloromethyl)phenoxy]benzonitrile
CID 114064507
4-(4-chlorophenoxy)-3-hydroxybenzonitrile
CID 135373937
4-[3-(4-cyanophenoxy)-4-ethylphenoxy]benzonitrile
CID 19038454
[2-(chloromethyl)-4-(4-cyanophenoxy)phenyl]boronic acid
CID 155775187
4-chloro-1-(chloromethyl)-2-(4-fluorophenoxy)benzene
CID 114846971
4-[(2,5-dichlorophenyl)methoxy]benzonitrile
CID 65317709

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-(hydroxymethyl)phenoxy]benzonitrile?
The IUPAC name of 4-[5-chloro-2-(hydroxymethyl)phenoxy]benzonitrile (CID 114846043) is 4-[5-chloro-2-(hydroxymethyl)phenoxy]benzonitrile.
What is the SMILES notation for 4-[5-chloro-2-(hydroxymethyl)phenoxy]benzonitrile?
The canonical SMILES for 4-[5-chloro-2-(hydroxymethyl)phenoxy]benzonitrile is N#Cc1ccc(Oc2cc(Cl)ccc2CO)cc1.
What is the InChIKey of 4-[5-chloro-2-(hydroxymethyl)phenoxy]benzonitrile?
The InChIKey is GBWBORNWAQELSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClNO2/c15-12-4-3-11(9-17)14(7-12)18-13-5-1-10(8-16)2-6-13/h1-7,17H,9H2.
What are the key properties of 4-[5-chloro-2-(hydroxymethyl)phenoxy]benzonitrile?
4-[5-chloro-2-(hydroxymethyl)phenoxy]benzonitrile has a molecular weight of 259.69 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-2-(hydroxymethyl)phenoxy]benzonitrile is sourced from PubChem (CID 114846043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).