3-chloro-4-[[3-(hydroxymethyl)phenoxy]methyl]benzonitrile

C15H12ClNO2 — CID 102665908

IUPAC3-chloro-4-[[3-(hydroxymethyl)phenoxy]methyl]benzonitrile
SMILESN#Cc1ccc(COc2cccc(CO)c2)c(Cl)c1
InChIInChI=1S/C15H12ClNO2/c16-15-7-11(8-17)4-5-13(15)10-19-14-3-1-2-12(6-14)9-18/h1-7,18H,9-10H2
InChIKeyOCTQUNYVMJDWCE-UHFFFAOYSA-N
MW273.72 g/mol
LogP3.28
Rot. Bonds4

About 3-chloro-4-[[3-(hydroxymethyl)phenoxy]methyl]benzonitrile

3-chloro-4-[[3-(hydroxymethyl)phenoxy]methyl]benzonitrile (PubChem CID 102665908) has the molecular formula C15H12ClNO2 and a molecular weight of 273.72 g/mol. Its IUPAC name is 3-chloro-4-[[3-(hydroxymethyl)phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[[3-(hydroxymethyl)phenoxy]methyl]benzonitrile
PubChem CID102665908
Molecular FormulaC15H12ClNO2
Molecular Weight273.72 g/mol
Exact Mass273.06
IUPAC Name3-chloro-4-[[3-(hydroxymethyl)phenoxy]methyl]benzonitrile
SMILESN#Cc1ccc(COc2cccc(CO)c2)c(Cl)c1
InChIInChI=1S/C15H12ClNO2/c16-15-7-11(8-17)4-5-13(15)10-19-14-3-1-2-12(6-14)9-18/h1-7,18H,9-10H2
InChIKeyOCTQUNYVMJDWCE-UHFFFAOYSA-N
XLogP3.28
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.72
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-chloro-4-[[3-(hydroxymethyl)phenoxy]methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-chloro-4-(phenoxymethyl)benzonitrile
CID 102665790
3-chloro-4-[(3-methoxyphenoxy)methyl]benzonitrile
CID 102665777
3-[[3-(hydroxymethyl)phenoxy]methyl]benzonitrile
CID 28561914
[3-[[4-(aminomethyl)-2-chlorophenyl]methoxy]phenyl]methanol
CID 102663566
3-chloro-4-[[3-(dimethylamino)phenoxy]methyl]benzonitrile
CID 102665903
4-[[3-(1-aminoethyl)phenoxy]methyl]-3-chlorobenzonitrile
CID 102663637
3-[[2-chloro-4-(methylamino)phenyl]methoxy]benzonitrile
CID 67990848
4-[(2-chloro-4-cyanophenyl)methoxy]-2-fluorobenzoic acid
CID 107675307
4-[(4-bromo-3-methylphenoxy)methyl]-3-chlorobenzonitrile
CID 102665972
3-chloro-4-(naphthalen-1-yloxymethyl)benzonitrile
CID 102665796
4-[[4-(3-aminoprop-1-ynyl)phenoxy]methyl]-3-chlorobenzonitrile
CID 102669461
[3-[(3-chlorophenyl)methoxy]phenyl]methanol
CID 28562037

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[3-(hydroxymethyl)phenoxy]methyl]benzonitrile?
The IUPAC name of 3-chloro-4-[[3-(hydroxymethyl)phenoxy]methyl]benzonitrile (CID 102665908) is 3-chloro-4-[[3-(hydroxymethyl)phenoxy]methyl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[[3-(hydroxymethyl)phenoxy]methyl]benzonitrile?
The canonical SMILES for 3-chloro-4-[[3-(hydroxymethyl)phenoxy]methyl]benzonitrile is N#Cc1ccc(COc2cccc(CO)c2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[[3-(hydroxymethyl)phenoxy]methyl]benzonitrile?
The InChIKey is OCTQUNYVMJDWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO2/c16-15-7-11(8-17)4-5-13(15)10-19-14-3-1-2-12(6-14)9-18/h1-7,18H,9-10H2.
What are the key properties of 3-chloro-4-[[3-(hydroxymethyl)phenoxy]methyl]benzonitrile?
3-chloro-4-[[3-(hydroxymethyl)phenoxy]methyl]benzonitrile has a molecular weight of 273.72 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[3-(hydroxymethyl)phenoxy]methyl]benzonitrile is sourced from PubChem (CID 102665908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).