5-[[3-(chloromethyl)phenoxy]methyl]-2-methoxybenzonitrile

C16H14ClNO2 — CID 65339485

IUPAC5-[[3-(chloromethyl)phenoxy]methyl]-2-methoxybenzonitrile
SMILESCOc1ccc(COc2cccc(CCl)c2)cc1C#N
InChIInChI=1S/C16H14ClNO2/c1-19-16-6-5-13(7-14(16)10-18)11-20-15-4-2-3-12(8-15)9-17/h2-8H,9,11H2,1H3
InChIKeyUSXCJARYMSIQMB-UHFFFAOYSA-N
MW287.75 g/mol
LogP3.88
Rot. Bonds5

About 5-[[3-(chloromethyl)phenoxy]methyl]-2-methoxybenzonitrile

5-[[3-(chloromethyl)phenoxy]methyl]-2-methoxybenzonitrile (PubChem CID 65339485) has the molecular formula C16H14ClNO2 and a molecular weight of 287.75 g/mol. Its IUPAC name is 5-[[3-(chloromethyl)phenoxy]methyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name5-[[3-(chloromethyl)phenoxy]methyl]-2-methoxybenzonitrile
PubChem CID65339485
Molecular FormulaC16H14ClNO2
Molecular Weight287.75 g/mol
Exact Mass287.07
IUPAC Name5-[[3-(chloromethyl)phenoxy]methyl]-2-methoxybenzonitrile
SMILESCOc1ccc(COc2cccc(CCl)c2)cc1C#N
InChIInChI=1S/C16H14ClNO2/c1-19-16-6-5-13(7-14(16)10-18)11-20-15-4-2-3-12(8-15)9-17/h2-8H,9,11H2,1H3
InChIKeyUSXCJARYMSIQMB-UHFFFAOYSA-N
XLogP3.88
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.75
LogP ≤ 53.88
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

5-[[3-(2-aminoethyl)phenoxy]methyl]-2-methoxybenzonitrile
CID 65339062
5-[(3-fluorophenoxy)methyl]-2-methoxybenzonitrile
CID 65344295
4-[[3-(hydroxymethyl)phenoxy]methyl]-2-methoxybenzonitrile
CID 106788603
5-[(4-aminophenoxy)methyl]-2-methoxybenzonitrile
CID 65341217
5-[(2,3-dichlorophenoxy)methyl]-2-methoxybenzonitrile
CID 65344467
2-methoxy-5-(phenylmethoxymethyl)benzonitrile
CID 65343797
5-amino-2-[(3-methoxyphenyl)methoxy]benzonitrile
CID 55134763
4-[[3-(chloromethyl)phenoxy]methyl]pyridine-2-carbonitrile
CID 63882354
4-(chloromethyl)-2-fluoro-1-[(3-methoxyphenyl)methoxy]benzene
CID 28946582
5-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-2-methoxybenzonitrile
CID 114320911
1-(chloromethyl)-3-phenylmethoxybenzene
CID 13173490
4-(chloromethyl)-2-[3-(chloromethyl)phenoxy]-1-methoxybenzene
CID 139463113

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(chloromethyl)phenoxy]methyl]-2-methoxybenzonitrile?
The IUPAC name of 5-[[3-(chloromethyl)phenoxy]methyl]-2-methoxybenzonitrile (CID 65339485) is 5-[[3-(chloromethyl)phenoxy]methyl]-2-methoxybenzonitrile.
What is the SMILES notation for 5-[[3-(chloromethyl)phenoxy]methyl]-2-methoxybenzonitrile?
The canonical SMILES for 5-[[3-(chloromethyl)phenoxy]methyl]-2-methoxybenzonitrile is COc1ccc(COc2cccc(CCl)c2)cc1C#N.
What is the InChIKey of 5-[[3-(chloromethyl)phenoxy]methyl]-2-methoxybenzonitrile?
The InChIKey is USXCJARYMSIQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO2/c1-19-16-6-5-13(7-14(16)10-18)11-20-15-4-2-3-12(8-15)9-17/h2-8H,9,11H2,1H3.
What are the key properties of 5-[[3-(chloromethyl)phenoxy]methyl]-2-methoxybenzonitrile?
5-[[3-(chloromethyl)phenoxy]methyl]-2-methoxybenzonitrile has a molecular weight of 287.75 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(chloromethyl)phenoxy]methyl]-2-methoxybenzonitrile is sourced from PubChem (CID 65339485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).