2-[[2-(bromomethyl)-6-ethoxyphenoxy]methyl]benzonitrile

C17H16BrNO2 — CID 43366847

IUPAC2-[[2-(bromomethyl)-6-ethoxyphenoxy]methyl]benzonitrile
SMILESCCOc1cccc(CBr)c1OCc1ccccc1C#N
InChIInChI=1S/C17H16BrNO2/c1-2-20-16-9-5-8-13(10-18)17(16)21-12-15-7-4-3-6-14(15)11-19/h3-9H,2,10,12H2,1H3
InChIKeyXGAPKKIPKRNYDK-UHFFFAOYSA-N
MW346.22 g/mol
LogP4.43
Rot. Bonds6

About 2-[[2-(bromomethyl)-6-ethoxyphenoxy]methyl]benzonitrile

2-[[2-(bromomethyl)-6-ethoxyphenoxy]methyl]benzonitrile (PubChem CID 43366847) has the molecular formula C17H16BrNO2 and a molecular weight of 346.22 g/mol. Its IUPAC name is 2-[[2-(bromomethyl)-6-ethoxyphenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[2-(bromomethyl)-6-ethoxyphenoxy]methyl]benzonitrile
PubChem CID43366847
Molecular FormulaC17H16BrNO2
Molecular Weight346.22 g/mol
Exact Mass345.04
IUPAC Name2-[[2-(bromomethyl)-6-ethoxyphenoxy]methyl]benzonitrile
SMILESCCOc1cccc(CBr)c1OCc1ccccc1C#N
InChIInChI=1S/C17H16BrNO2/c1-2-20-16-9-5-8-13(10-18)17(16)21-12-15-7-4-3-6-14(15)11-19/h3-9H,2,10,12H2,1H3
InChIKeyXGAPKKIPKRNYDK-UHFFFAOYSA-N
XLogP4.43
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.22
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-ethoxy-6-formylphenoxy)methyl]benzonitrile
CID 43366521
1-(bromomethyl)-2-[(2-bromophenyl)methoxy]-3-ethoxybenzene
CID 43366838
2-[2-(bromomethyl)-6-ethoxyphenoxy]acetonitrile
CID 43366835
2-[(2-propan-2-ylphenoxy)methyl]benzonitrile
CID 22688243
2-[(2-butan-2-ylphenoxy)methyl]benzonitrile
CID 43080642
1-(bromomethyl)-3-ethoxy-2-[(3-methylphenyl)methoxy]benzene
CID 43174682
3-ethoxy-2-sulfanylbenzonitrile
CID 91874372
2-[(2,6-dichlorophenoxy)methyl]benzonitrile
CID 22688283
2-[(4-bromo-2,6-dimethylphenoxy)methyl]benzonitrile
CID 22688264
2-[(4-bromo-2,3,6-trimethylphenoxy)methyl]benzonitrile
CID 22688304
2-[[2-bromo-6-(bromomethyl)phenoxy]methyl]-4-fluorobenzonitrile
CID 107906241
2-[(2-bromo-4-ethylphenoxy)methyl]benzonitrile
CID 22688294

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(bromomethyl)-6-ethoxyphenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[2-(bromomethyl)-6-ethoxyphenoxy]methyl]benzonitrile (CID 43366847) is 2-[[2-(bromomethyl)-6-ethoxyphenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[2-(bromomethyl)-6-ethoxyphenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[2-(bromomethyl)-6-ethoxyphenoxy]methyl]benzonitrile is CCOc1cccc(CBr)c1OCc1ccccc1C#N.
What is the InChIKey of 2-[[2-(bromomethyl)-6-ethoxyphenoxy]methyl]benzonitrile?
The InChIKey is XGAPKKIPKRNYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO2/c1-2-20-16-9-5-8-13(10-18)17(16)21-12-15-7-4-3-6-14(15)11-19/h3-9H,2,10,12H2,1H3.
What are the key properties of 2-[[2-(bromomethyl)-6-ethoxyphenoxy]methyl]benzonitrile?
2-[[2-(bromomethyl)-6-ethoxyphenoxy]methyl]benzonitrile has a molecular weight of 346.22 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(bromomethyl)-6-ethoxyphenoxy]methyl]benzonitrile is sourced from PubChem (CID 43366847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).