6-[4-chloro-2-(chloromethyl)-6-methoxyphenoxy]-2,2-dimethylhexanenitrile

C16H21Cl2NO2 — CID 106713088

IUPAC6-[4-chloro-2-(chloromethyl)-6-methoxyphenoxy]-2,2-dimethylhexanenitrile
SMILESCOc1cc(Cl)cc(CCl)c1OCCCCC(C)(C)C#N
InChIInChI=1S/C16H21Cl2NO2/c1-16(2,11-19)6-4-5-7-21-15-12(10-17)8-13(18)9-14(15)20-3/h8-9H,4-7,10H2,1-3H3
InChIKeyYSURJMYZOSXYHX-UHFFFAOYSA-N
MW330.26 g/mol
LogP5.19
Rot. Bonds8

About 6-[4-chloro-2-(chloromethyl)-6-methoxyphenoxy]-2,2-dimethylhexanenitrile

6-[4-chloro-2-(chloromethyl)-6-methoxyphenoxy]-2,2-dimethylhexanenitrile (PubChem CID 106713088) has the molecular formula C16H21Cl2NO2 and a molecular weight of 330.26 g/mol. Its IUPAC name is 6-[4-chloro-2-(chloromethyl)-6-methoxyphenoxy]-2,2-dimethylhexanenitrile.

Molecular Properties

Compound Name6-[4-chloro-2-(chloromethyl)-6-methoxyphenoxy]-2,2-dimethylhexanenitrile
PubChem CID106713088
Molecular FormulaC16H21Cl2NO2
Molecular Weight330.26 g/mol
Exact Mass329.09
IUPAC Name6-[4-chloro-2-(chloromethyl)-6-methoxyphenoxy]-2,2-dimethylhexanenitrile
SMILESCOc1cc(Cl)cc(CCl)c1OCCCCC(C)(C)C#N
InChIInChI=1S/C16H21Cl2NO2/c1-16(2,11-19)6-4-5-7-21-15-12(10-17)8-13(18)9-14(15)20-3/h8-9H,4-7,10H2,1-3H3
InChIKeyYSURJMYZOSXYHX-UHFFFAOYSA-N
XLogP5.19
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.26
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(aminomethyl)-4-chloro-6-methoxyphenoxy]-2,2-dimethylbutanenitrile
CID 104664012
5-[4-(chloromethyl)-2,6-dimethoxyphenoxy]-2,2-dimethylpentanenitrile
CID 65255725
5-chloro-1-(chloromethyl)-3-methoxy-2-[3-(2,2,2-trifluoroethoxy)propoxy]benzene
CID 104666332
5-chloro-1-(chloromethyl)-3-methoxy-2-(2,2,2-trifluoroethoxy)benzene
CID 104666188
6-[2-bromo-4-(bromomethyl)-6-methoxyphenoxy]-2,2-dimethylhexanenitrile
CID 106713067
6-[2,6-dibromo-4-(chloromethyl)phenoxy]-2,2-dimethylhexanenitrile
CID 107745493
5-chloro-1-(chloromethyl)-3-methoxy-2-[2-(2-methylpropoxy)ethoxy]benzene
CID 106454056
5-chloro-1-(chloromethyl)-2-(2-ethylsulfonylethoxy)-3-methoxybenzene
CID 104666222
4-[[4-chloro-2-(chloromethyl)-6-methoxyphenoxy]methyl]benzonitrile
CID 104666290
6-(2-methoxyphenoxy)-2,2-dimethylhexanenitrile
CID 106710361
[5-chloro-2-(3,3-dimethylbutoxy)-3-methoxyphenyl]methanol
CID 113438836
5-[4-chloro-2-methoxy-6-[(propan-2-ylamino)methyl]phenoxy]pentanenitrile
CID 104664930

Frequently Asked Questions

What is the IUPAC name of 6-[4-chloro-2-(chloromethyl)-6-methoxyphenoxy]-2,2-dimethylhexanenitrile?
The IUPAC name of 6-[4-chloro-2-(chloromethyl)-6-methoxyphenoxy]-2,2-dimethylhexanenitrile (CID 106713088) is 6-[4-chloro-2-(chloromethyl)-6-methoxyphenoxy]-2,2-dimethylhexanenitrile.
What is the SMILES notation for 6-[4-chloro-2-(chloromethyl)-6-methoxyphenoxy]-2,2-dimethylhexanenitrile?
The canonical SMILES for 6-[4-chloro-2-(chloromethyl)-6-methoxyphenoxy]-2,2-dimethylhexanenitrile is COc1cc(Cl)cc(CCl)c1OCCCCC(C)(C)C#N.
What is the InChIKey of 6-[4-chloro-2-(chloromethyl)-6-methoxyphenoxy]-2,2-dimethylhexanenitrile?
The InChIKey is YSURJMYZOSXYHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl2NO2/c1-16(2,11-19)6-4-5-7-21-15-12(10-17)8-13(18)9-14(15)20-3/h8-9H,4-7,10H2,1-3H3.
What are the key properties of 6-[4-chloro-2-(chloromethyl)-6-methoxyphenoxy]-2,2-dimethylhexanenitrile?
6-[4-chloro-2-(chloromethyl)-6-methoxyphenoxy]-2,2-dimethylhexanenitrile has a molecular weight of 330.26 g/mol, XLogP of 5.19, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-chloro-2-(chloromethyl)-6-methoxyphenoxy]-2,2-dimethylhexanenitrile is sourced from PubChem (CID 106713088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).