2-(3,5-dimethoxyphenoxy)cyclohexane-1-carbonitrile

C15H19NO3 — CID 43589877

IUPAC2-(3,5-dimethoxyphenoxy)cyclohexane-1-carbonitrile
SMILESCOc1cc(OC)cc(OC2CCCCC2C#N)c1
InChIInChI=1S/C15H19NO3/c1-17-12-7-13(18-2)9-14(8-12)19-15-6-4-3-5-11(15)10-16/h7-9,11,15H,3-6H2,1-2H3
InChIKeyCQKVLOPQXGLBKG-UHFFFAOYSA-N
MW261.32 g/mol
LogP3.16
Rot. Bonds4

About 2-(3,5-dimethoxyphenoxy)cyclohexane-1-carbonitrile

2-(3,5-dimethoxyphenoxy)cyclohexane-1-carbonitrile (PubChem CID 43589877) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 2-(3,5-dimethoxyphenoxy)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name2-(3,5-dimethoxyphenoxy)cyclohexane-1-carbonitrile
PubChem CID43589877
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name2-(3,5-dimethoxyphenoxy)cyclohexane-1-carbonitrile
SMILESCOc1cc(OC)cc(OC2CCCCC2C#N)c1
InChIInChI=1S/C15H19NO3/c1-17-12-7-13(18-2)9-14(8-12)19-15-6-4-3-5-11(15)10-16/h7-9,11,15H,3-6H2,1-2H3
InChIKeyCQKVLOPQXGLBKG-UHFFFAOYSA-N
XLogP3.16
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethoxyphenoxy)cyclohexane-1-carbonitrile?
The IUPAC name of 2-(3,5-dimethoxyphenoxy)cyclohexane-1-carbonitrile (CID 43589877) is 2-(3,5-dimethoxyphenoxy)cyclohexane-1-carbonitrile.
What is the SMILES notation for 2-(3,5-dimethoxyphenoxy)cyclohexane-1-carbonitrile?
The canonical SMILES for 2-(3,5-dimethoxyphenoxy)cyclohexane-1-carbonitrile is COc1cc(OC)cc(OC2CCCCC2C#N)c1.
What is the InChIKey of 2-(3,5-dimethoxyphenoxy)cyclohexane-1-carbonitrile?
The InChIKey is CQKVLOPQXGLBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-17-12-7-13(18-2)9-14(8-12)19-15-6-4-3-5-11(15)10-16/h7-9,11,15H,3-6H2,1-2H3.
What are the key properties of 2-(3,5-dimethoxyphenoxy)cyclohexane-1-carbonitrile?
2-(3,5-dimethoxyphenoxy)cyclohexane-1-carbonitrile has a molecular weight of 261.32 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethoxyphenoxy)cyclohexane-1-carbonitrile is sourced from PubChem (CID 43589877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).