4-[[3-(chloromethyl)phenoxy]methyl]pyridine-2-carbonitrile

C14H11ClN2O — CID 63882354

IUPAC4-[[3-(chloromethyl)phenoxy]methyl]pyridine-2-carbonitrile
SMILESN#Cc1cc(COc2cccc(CCl)c2)ccn1
InChIInChI=1S/C14H11ClN2O/c15-8-11-2-1-3-14(7-11)18-10-12-4-5-17-13(6-12)9-16/h1-7H,8,10H2
InChIKeyKUKSQIYVFXKCAT-UHFFFAOYSA-N
MW258.71 g/mol
LogP3.27
Rot. Bonds4

About 4-[[3-(chloromethyl)phenoxy]methyl]pyridine-2-carbonitrile

4-[[3-(chloromethyl)phenoxy]methyl]pyridine-2-carbonitrile (PubChem CID 63882354) has the molecular formula C14H11ClN2O and a molecular weight of 258.71 g/mol. Its IUPAC name is 4-[[3-(chloromethyl)phenoxy]methyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[[3-(chloromethyl)phenoxy]methyl]pyridine-2-carbonitrile
PubChem CID63882354
Molecular FormulaC14H11ClN2O
Molecular Weight258.71 g/mol
Exact Mass258.06
IUPAC Name4-[[3-(chloromethyl)phenoxy]methyl]pyridine-2-carbonitrile
SMILESN#Cc1cc(COc2cccc(CCl)c2)ccn1
InChIInChI=1S/C14H11ClN2O/c15-8-11-2-1-3-14(7-11)18-10-12-4-5-17-13(6-12)9-16/h1-7H,8,10H2
InChIKeyKUKSQIYVFXKCAT-UHFFFAOYSA-N
XLogP3.27
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.71
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[[3-(chloromethyl)phenoxy]methyl]pyridine-2-carbonitrile 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

4-[[3-(aminomethyl)phenoxy]methyl]pyridine-2-carbonitrile
CID 63887840
4-[(3-aminophenoxy)methyl]pyridine-2-carbonitrile
CID 63888827
3-[(2-cyano-4-pyridinyl)methoxy]benzoic acid
CID 63888033
4-[[3-(trifluoromethyl)phenoxy]methyl]pyridine-2-carbonitrile
CID 63884627
4-[[3-(1-aminoethyl)phenoxy]methyl]pyridine-2-carbonitrile
CID 63887242
4-[(4-hydroxyphenoxy)methyl]pyridine-2-carbonitrile
CID 63882551
4-[(4-chloro-3-methylphenoxy)methyl]pyridine-2-carbonitrile
CID 63884435
4-[(4-bromophenoxy)methyl]pyridine-2-carbonitrile
CID 63880574
4-[[2-chloro-6-(chloromethyl)phenoxy]methyl]pyridine-2-carbonitrile
CID 112613526
1-(chloromethyl)-3-phenylmethoxybenzene
CID 13173490
4-[[(3-ethoxyphenyl)methylamino]methyl]pyridine-2-carbonitrile
CID 63881515
4-[(4-bromo-3-fluorophenoxy)methyl]pyridine-2-carbonitrile
CID 65203604

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(chloromethyl)phenoxy]methyl]pyridine-2-carbonitrile?
The IUPAC name of 4-[[3-(chloromethyl)phenoxy]methyl]pyridine-2-carbonitrile (CID 63882354) is 4-[[3-(chloromethyl)phenoxy]methyl]pyridine-2-carbonitrile.
What is the SMILES notation for 4-[[3-(chloromethyl)phenoxy]methyl]pyridine-2-carbonitrile?
The canonical SMILES for 4-[[3-(chloromethyl)phenoxy]methyl]pyridine-2-carbonitrile is N#Cc1cc(COc2cccc(CCl)c2)ccn1.
What is the InChIKey of 4-[[3-(chloromethyl)phenoxy]methyl]pyridine-2-carbonitrile?
The InChIKey is KUKSQIYVFXKCAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O/c15-8-11-2-1-3-14(7-11)18-10-12-4-5-17-13(6-12)9-16/h1-7H,8,10H2.
What are the key properties of 4-[[3-(chloromethyl)phenoxy]methyl]pyridine-2-carbonitrile?
4-[[3-(chloromethyl)phenoxy]methyl]pyridine-2-carbonitrile has a molecular weight of 258.71 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(chloromethyl)phenoxy]methyl]pyridine-2-carbonitrile is sourced from PubChem (CID 63882354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).