3-(2-tert-butyl-4-methylphenoxy)pyrazine-2-carbonitrile

C16H17N3O — CID 62685224

IUPAC3-(2-tert-butyl-4-methylphenoxy)pyrazine-2-carbonitrile
SMILESCc1ccc(Oc2nccnc2C#N)c(C(C)(C)C)c1
InChIInChI=1S/C16H17N3O/c1-11-5-6-14(12(9-11)16(2,3)4)20-15-13(10-17)18-7-8-19-15/h5-9H,1-4H3
InChIKeyRMEQXVPOEBIMEV-UHFFFAOYSA-N
MW267.33 g/mol
LogP3.75
Rot. Bonds2

About 3-(2-tert-butyl-4-methylphenoxy)pyrazine-2-carbonitrile

3-(2-tert-butyl-4-methylphenoxy)pyrazine-2-carbonitrile (PubChem CID 62685224) has the molecular formula C16H17N3O and a molecular weight of 267.33 g/mol. Its IUPAC name is 3-(2-tert-butyl-4-methylphenoxy)pyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-(2-tert-butyl-4-methylphenoxy)pyrazine-2-carbonitrile
PubChem CID62685224
Molecular FormulaC16H17N3O
Molecular Weight267.33 g/mol
Exact Mass267.14
IUPAC Name3-(2-tert-butyl-4-methylphenoxy)pyrazine-2-carbonitrile
SMILESCc1ccc(Oc2nccnc2C#N)c(C(C)(C)C)c1
InChIInChI=1S/C16H17N3O/c1-11-5-6-14(12(9-11)16(2,3)4)20-15-13(10-17)18-7-8-19-15/h5-9H,1-4H3
InChIKeyRMEQXVPOEBIMEV-UHFFFAOYSA-N
XLogP3.75
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-tert-butyl-4-methylphenoxy)pyrazine-2-carbonitrile?
The IUPAC name of 3-(2-tert-butyl-4-methylphenoxy)pyrazine-2-carbonitrile (CID 62685224) is 3-(2-tert-butyl-4-methylphenoxy)pyrazine-2-carbonitrile.
What is the SMILES notation for 3-(2-tert-butyl-4-methylphenoxy)pyrazine-2-carbonitrile?
The canonical SMILES for 3-(2-tert-butyl-4-methylphenoxy)pyrazine-2-carbonitrile is Cc1ccc(Oc2nccnc2C#N)c(C(C)(C)C)c1.
What is the InChIKey of 3-(2-tert-butyl-4-methylphenoxy)pyrazine-2-carbonitrile?
The InChIKey is RMEQXVPOEBIMEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O/c1-11-5-6-14(12(9-11)16(2,3)4)20-15-13(10-17)18-7-8-19-15/h5-9H,1-4H3.
What are the key properties of 3-(2-tert-butyl-4-methylphenoxy)pyrazine-2-carbonitrile?
3-(2-tert-butyl-4-methylphenoxy)pyrazine-2-carbonitrile has a molecular weight of 267.33 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-tert-butyl-4-methylphenoxy)pyrazine-2-carbonitrile is sourced from PubChem (CID 62685224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).