4-[[2-(chloromethyl)-6-ethoxyphenoxy]methyl]pyridine-2-carbonitrile

C16H15ClN2O2 — CID 63880588

IUPAC4-[[2-(chloromethyl)-6-ethoxyphenoxy]methyl]pyridine-2-carbonitrile
SMILESCCOc1cccc(CCl)c1OCc1ccnc(C#N)c1
InChIInChI=1S/C16H15ClN2O2/c1-2-20-15-5-3-4-13(9-17)16(15)21-11-12-6-7-19-14(8-12)10-18/h3-8H,2,9,11H2,1H3
InChIKeyAOEWEYLWKCVWEQ-UHFFFAOYSA-N
MW302.76 g/mol
LogP3.67
Rot. Bonds6

About 4-[[2-(chloromethyl)-6-ethoxyphenoxy]methyl]pyridine-2-carbonitrile

4-[[2-(chloromethyl)-6-ethoxyphenoxy]methyl]pyridine-2-carbonitrile (PubChem CID 63880588) has the molecular formula C16H15ClN2O2 and a molecular weight of 302.76 g/mol. Its IUPAC name is 4-[[2-(chloromethyl)-6-ethoxyphenoxy]methyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[[2-(chloromethyl)-6-ethoxyphenoxy]methyl]pyridine-2-carbonitrile
PubChem CID63880588
Molecular FormulaC16H15ClN2O2
Molecular Weight302.76 g/mol
Exact Mass302.08
IUPAC Name4-[[2-(chloromethyl)-6-ethoxyphenoxy]methyl]pyridine-2-carbonitrile
SMILESCCOc1cccc(CCl)c1OCc1ccnc(C#N)c1
InChIInChI=1S/C16H15ClN2O2/c1-2-20-15-5-3-4-13(9-17)16(15)21-11-12-6-7-19-14(8-12)10-18/h3-8H,2,9,11H2,1H3
InChIKeyAOEWEYLWKCVWEQ-UHFFFAOYSA-N
XLogP3.67
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.76
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-chloro-6-(chloromethyl)phenoxy]methyl]pyridine-2-carbonitrile
CID 112613526
4-[(2-ethoxyphenoxy)methyl]pyridine-2-carbonitrile
CID 63883843
2-[[2-(chloromethyl)-6-ethoxyphenoxy]methyl]pyrimidine
CID 62699199
4-[[2-bromo-6-(methylaminomethyl)phenoxy]methyl]pyridine-2-carbonitrile
CID 63887268
4-[(4-amino-2,6-dibromophenoxy)methyl]pyridine-2-carbonitrile
CID 63889415
4-[(2,3-dichlorophenoxy)methyl]pyridine-2-carbonitrile
CID 63884434
4-[[3-(chloromethyl)phenoxy]methyl]pyridine-2-carbonitrile
CID 63882354
4-[[2-(aminomethyl)phenoxy]methyl]pyridine-2-carbonitrile
CID 63887638
2-[[2-(chloromethyl)-6-ethoxyphenoxy]methyl]pyridine
CID 43366814
4-[[2-ethoxy-4-(hydroxymethyl)phenoxy]methyl]pyridine-2-carbonitrile
CID 63882931
4-[[2-(chloromethyl)-6-ethoxyphenoxy]methyl]-1-methylpyrazole
CID 62126746
4-[[2-(2-aminoethyl)phenoxy]methyl]pyridine-2-carbonitrile
CID 63882198

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(chloromethyl)-6-ethoxyphenoxy]methyl]pyridine-2-carbonitrile?
The IUPAC name of 4-[[2-(chloromethyl)-6-ethoxyphenoxy]methyl]pyridine-2-carbonitrile (CID 63880588) is 4-[[2-(chloromethyl)-6-ethoxyphenoxy]methyl]pyridine-2-carbonitrile.
What is the SMILES notation for 4-[[2-(chloromethyl)-6-ethoxyphenoxy]methyl]pyridine-2-carbonitrile?
The canonical SMILES for 4-[[2-(chloromethyl)-6-ethoxyphenoxy]methyl]pyridine-2-carbonitrile is CCOc1cccc(CCl)c1OCc1ccnc(C#N)c1.
What is the InChIKey of 4-[[2-(chloromethyl)-6-ethoxyphenoxy]methyl]pyridine-2-carbonitrile?
The InChIKey is AOEWEYLWKCVWEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O2/c1-2-20-15-5-3-4-13(9-17)16(15)21-11-12-6-7-19-14(8-12)10-18/h3-8H,2,9,11H2,1H3.
What are the key properties of 4-[[2-(chloromethyl)-6-ethoxyphenoxy]methyl]pyridine-2-carbonitrile?
4-[[2-(chloromethyl)-6-ethoxyphenoxy]methyl]pyridine-2-carbonitrile has a molecular weight of 302.76 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(chloromethyl)-6-ethoxyphenoxy]methyl]pyridine-2-carbonitrile is sourced from PubChem (CID 63880588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).