4-chloro-2,6-dimethylphenol;2-(4-chloro-2,6-dimethylphenoxy)acetonitrile

C18H19Cl2NO2 — CID 157289458

IUPAC4-chloro-2,6-dimethylphenol;2-(4-chloro-2,6-dimethylphenoxy)acetonitrile
SMILESCc1cc(Cl)cc(C)c1O.Cc1cc(Cl)cc(C)c1OCC#N
InChIInChI=1S/C10H10ClNO.C8H9ClO/c1-7-5-9(11)6-8(2)10(7)13-4-3-12;1-5-3-7(9)4-6(2)8(5)10/h5-6H,4H2,1-2H3;3-4,10H,1-2H3
InChIKeyBAQBEGHSLUXPIX-UHFFFAOYSA-N
MW352.26 g/mol
LogP5.52
Rot. Bonds2

About 4-chloro-2,6-dimethylphenol;2-(4-chloro-2,6-dimethylphenoxy)acetonitrile

4-chloro-2,6-dimethylphenol;2-(4-chloro-2,6-dimethylphenoxy)acetonitrile (PubChem CID 157289458) has the molecular formula C18H19Cl2NO2 and a molecular weight of 352.26 g/mol. Its IUPAC name is 4-chloro-2,6-dimethylphenol;2-(4-chloro-2,6-dimethylphenoxy)acetonitrile.

Molecular Properties

Compound Name4-chloro-2,6-dimethylphenol;2-(4-chloro-2,6-dimethylphenoxy)acetonitrile
PubChem CID157289458
Molecular FormulaC18H19Cl2NO2
Molecular Weight352.26 g/mol
Exact Mass351.08
IUPAC Name4-chloro-2,6-dimethylphenol;2-(4-chloro-2,6-dimethylphenoxy)acetonitrile
SMILESCc1cc(Cl)cc(C)c1O.Cc1cc(Cl)cc(C)c1OCC#N
InChIInChI=1S/C10H10ClNO.C8H9ClO/c1-7-5-9(11)6-8(2)10(7)13-4-3-12;1-5-3-7(9)4-6(2)8(5)10/h5-6H,4H2,1-2H3;3-4,10H,1-2H3
InChIKeyBAQBEGHSLUXPIX-UHFFFAOYSA-N
XLogP5.52
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.26
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2,6-dimethylphenol;2-(4-chloro-2,6-dimethylphenoxy)acetonitrile?
The IUPAC name of 4-chloro-2,6-dimethylphenol;2-(4-chloro-2,6-dimethylphenoxy)acetonitrile (CID 157289458) is 4-chloro-2,6-dimethylphenol;2-(4-chloro-2,6-dimethylphenoxy)acetonitrile.
What is the SMILES notation for 4-chloro-2,6-dimethylphenol;2-(4-chloro-2,6-dimethylphenoxy)acetonitrile?
The canonical SMILES for 4-chloro-2,6-dimethylphenol;2-(4-chloro-2,6-dimethylphenoxy)acetonitrile is Cc1cc(Cl)cc(C)c1O.Cc1cc(Cl)cc(C)c1OCC#N.
What is the InChIKey of 4-chloro-2,6-dimethylphenol;2-(4-chloro-2,6-dimethylphenoxy)acetonitrile?
The InChIKey is BAQBEGHSLUXPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO.C8H9ClO/c1-7-5-9(11)6-8(2)10(7)13-4-3-12;1-5-3-7(9)4-6(2)8(5)10/h5-6H,4H2,1-2H3;3-4,10H,1-2H3.
What are the key properties of 4-chloro-2,6-dimethylphenol;2-(4-chloro-2,6-dimethylphenoxy)acetonitrile?
4-chloro-2,6-dimethylphenol;2-(4-chloro-2,6-dimethylphenoxy)acetonitrile has a molecular weight of 352.26 g/mol, XLogP of 5.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2,6-dimethylphenol;2-(4-chloro-2,6-dimethylphenoxy)acetonitrile is sourced from PubChem (CID 157289458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).