2-[[4-(chloromethyl)-2-methoxyphenoxy]methyl]benzonitrile

C16H14ClNO2 — CID 29279674

IUPAC2-[[4-(chloromethyl)-2-methoxyphenoxy]methyl]benzonitrile
SMILESCOc1cc(CCl)ccc1OCc1ccccc1C#N
InChIInChI=1S/C16H14ClNO2/c1-19-16-8-12(9-17)6-7-15(16)20-11-14-5-3-2-4-13(14)10-18/h2-8H,9,11H2,1H3
InChIKeyKDMGFELQHXOHPZ-UHFFFAOYSA-N
MW287.75 g/mol
LogP3.88
Rot. Bonds5

About 2-[[4-(chloromethyl)-2-methoxyphenoxy]methyl]benzonitrile

2-[[4-(chloromethyl)-2-methoxyphenoxy]methyl]benzonitrile (PubChem CID 29279674) has the molecular formula C16H14ClNO2 and a molecular weight of 287.75 g/mol. Its IUPAC name is 2-[[4-(chloromethyl)-2-methoxyphenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[4-(chloromethyl)-2-methoxyphenoxy]methyl]benzonitrile
PubChem CID29279674
Molecular FormulaC16H14ClNO2
Molecular Weight287.75 g/mol
Exact Mass287.07
IUPAC Name2-[[4-(chloromethyl)-2-methoxyphenoxy]methyl]benzonitrile
SMILESCOc1cc(CCl)ccc1OCc1ccccc1C#N
InChIInChI=1S/C16H14ClNO2/c1-19-16-8-12(9-17)6-7-15(16)20-11-14-5-3-2-4-13(14)10-18/h2-8H,9,11H2,1H3
InChIKeyKDMGFELQHXOHPZ-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

2-[[2-bromo-4-(chloromethyl)phenoxy]methyl]benzonitrile
CID 63050960
2-[(4-amino-2-methoxyphenoxy)methyl]benzonitrile
CID 62110948
2-[[4-(chloromethyl)-2-nitrophenoxy]methyl]benzonitrile
CID 43319843
2-[[4-[(1R)-1-aminoethyl]-2-methoxyphenoxy]methyl]benzonitrile
CID 63366594
2-[(2,5-dibromo-4-methoxyphenoxy)methyl]benzonitrile
CID 79415751
2-[[2-methoxy-4-(pyrrolidine-1-carbothioyl)phenoxy]methyl]benzonitrile
CID 4264346
2-[(2-bromo-4-ethylphenoxy)methyl]benzonitrile
CID 22688294
4-[[2-(hydroxymethyl)phenoxy]methyl]-2-methoxybenzonitrile
CID 106788619
N-[(E)-[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide
CID 126365396
5-chloro-2-[(2-methoxyphenyl)methoxy]benzonitrile
CID 22661881
5-[[3-(chloromethyl)phenoxy]methyl]-2-methoxybenzonitrile
CID 65339485
2-[[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-methoxyphenoxy]methyl]benzonitrile
CID 4260267

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(chloromethyl)-2-methoxyphenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[4-(chloromethyl)-2-methoxyphenoxy]methyl]benzonitrile (CID 29279674) is 2-[[4-(chloromethyl)-2-methoxyphenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[4-(chloromethyl)-2-methoxyphenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[4-(chloromethyl)-2-methoxyphenoxy]methyl]benzonitrile is COc1cc(CCl)ccc1OCc1ccccc1C#N.
What is the InChIKey of 2-[[4-(chloromethyl)-2-methoxyphenoxy]methyl]benzonitrile?
The InChIKey is KDMGFELQHXOHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO2/c1-19-16-8-12(9-17)6-7-15(16)20-11-14-5-3-2-4-13(14)10-18/h2-8H,9,11H2,1H3.
What are the key properties of 2-[[4-(chloromethyl)-2-methoxyphenoxy]methyl]benzonitrile?
2-[[4-(chloromethyl)-2-methoxyphenoxy]methyl]benzonitrile 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 2-[[4-(chloromethyl)-2-methoxyphenoxy]methyl]benzonitrile is sourced from PubChem (CID 29279674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).