3-(4-chloro-2,6-dimethylphenoxy)pyrazine-2-carbonitrile

C13H10ClN3O — CID 62685226

IUPAC3-(4-chloro-2,6-dimethylphenoxy)pyrazine-2-carbonitrile
SMILESCc1cc(Cl)cc(C)c1Oc1nccnc1C#N
InChIInChI=1S/C13H10ClN3O/c1-8-5-10(14)6-9(2)12(8)18-13-11(7-15)16-3-4-17-13/h3-6H,1-2H3
InChIKeyKBSSLHVJOXYQKV-UHFFFAOYSA-N
MW259.70 g/mol
LogP3.41
Rot. Bonds2

About 3-(4-chloro-2,6-dimethylphenoxy)pyrazine-2-carbonitrile

3-(4-chloro-2,6-dimethylphenoxy)pyrazine-2-carbonitrile (PubChem CID 62685226) has the molecular formula C13H10ClN3O and a molecular weight of 259.70 g/mol. Its IUPAC name is 3-(4-chloro-2,6-dimethylphenoxy)pyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-(4-chloro-2,6-dimethylphenoxy)pyrazine-2-carbonitrile
PubChem CID62685226
Molecular FormulaC13H10ClN3O
Molecular Weight259.70 g/mol
Exact Mass259.05
IUPAC Name3-(4-chloro-2,6-dimethylphenoxy)pyrazine-2-carbonitrile
SMILESCc1cc(Cl)cc(C)c1Oc1nccnc1C#N
InChIInChI=1S/C13H10ClN3O/c1-8-5-10(14)6-9(2)12(8)18-13-11(7-15)16-3-4-17-13/h3-6H,1-2H3
InChIKeyKBSSLHVJOXYQKV-UHFFFAOYSA-N
XLogP3.41
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.70
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2,6-dimethylphenoxy)pyrazine-2-carbonitrile?
The IUPAC name of 3-(4-chloro-2,6-dimethylphenoxy)pyrazine-2-carbonitrile (CID 62685226) is 3-(4-chloro-2,6-dimethylphenoxy)pyrazine-2-carbonitrile.
What is the SMILES notation for 3-(4-chloro-2,6-dimethylphenoxy)pyrazine-2-carbonitrile?
The canonical SMILES for 3-(4-chloro-2,6-dimethylphenoxy)pyrazine-2-carbonitrile is Cc1cc(Cl)cc(C)c1Oc1nccnc1C#N.
What is the InChIKey of 3-(4-chloro-2,6-dimethylphenoxy)pyrazine-2-carbonitrile?
The InChIKey is KBSSLHVJOXYQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O/c1-8-5-10(14)6-9(2)12(8)18-13-11(7-15)16-3-4-17-13/h3-6H,1-2H3.
What are the key properties of 3-(4-chloro-2,6-dimethylphenoxy)pyrazine-2-carbonitrile?
3-(4-chloro-2,6-dimethylphenoxy)pyrazine-2-carbonitrile has a molecular weight of 259.70 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2,6-dimethylphenoxy)pyrazine-2-carbonitrile is sourced from PubChem (CID 62685226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).