5-(4-cyano-2,6-dimethylphenoxy)pyrazine-2-carboxylic acid

C14H11N3O3 — CID 107371722

IUPAC5-(4-cyano-2,6-dimethylphenoxy)pyrazine-2-carboxylic acid
SMILESCc1cc(C#N)cc(C)c1Oc1cnc(C(=O)O)cn1
InChIInChI=1S/C14H11N3O3/c1-8-3-10(5-15)4-9(2)13(8)20-12-7-16-11(6-17-12)14(18)19/h3-4,6-7H,1-2H3,(H,18,19)
InChIKeyQQQBKEQQMRTCFN-UHFFFAOYSA-N
MW269.26 g/mol
LogP2.46
Rot. Bonds3

About 5-(4-cyano-2,6-dimethylphenoxy)pyrazine-2-carboxylic acid

5-(4-cyano-2,6-dimethylphenoxy)pyrazine-2-carboxylic acid (PubChem CID 107371722) has the molecular formula C14H11N3O3 and a molecular weight of 269.26 g/mol. Its IUPAC name is 5-(4-cyano-2,6-dimethylphenoxy)pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-cyano-2,6-dimethylphenoxy)pyrazine-2-carboxylic acid
PubChem CID107371722
Molecular FormulaC14H11N3O3
Molecular Weight269.26 g/mol
Exact Mass269.08
IUPAC Name5-(4-cyano-2,6-dimethylphenoxy)pyrazine-2-carboxylic acid
SMILESCc1cc(C#N)cc(C)c1Oc1cnc(C(=O)O)cn1
InChIInChI=1S/C14H11N3O3/c1-8-3-10(5-15)4-9(2)13(8)20-12-7-16-11(6-17-12)14(18)19/h3-4,6-7H,1-2H3,(H,18,19)
InChIKeyQQQBKEQQMRTCFN-UHFFFAOYSA-N
XLogP2.46
TPSA96.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-cyano-2,6-dimethylphenoxy)pyrazine-2-carboxylic acid?
The IUPAC name of 5-(4-cyano-2,6-dimethylphenoxy)pyrazine-2-carboxylic acid (CID 107371722) is 5-(4-cyano-2,6-dimethylphenoxy)pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-(4-cyano-2,6-dimethylphenoxy)pyrazine-2-carboxylic acid?
The canonical SMILES for 5-(4-cyano-2,6-dimethylphenoxy)pyrazine-2-carboxylic acid is Cc1cc(C#N)cc(C)c1Oc1cnc(C(=O)O)cn1.
What is the InChIKey of 5-(4-cyano-2,6-dimethylphenoxy)pyrazine-2-carboxylic acid?
The InChIKey is QQQBKEQQMRTCFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O3/c1-8-3-10(5-15)4-9(2)13(8)20-12-7-16-11(6-17-12)14(18)19/h3-4,6-7H,1-2H3,(H,18,19).
What are the key properties of 5-(4-cyano-2,6-dimethylphenoxy)pyrazine-2-carboxylic acid?
5-(4-cyano-2,6-dimethylphenoxy)pyrazine-2-carboxylic acid has a molecular weight of 269.26 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-cyano-2,6-dimethylphenoxy)pyrazine-2-carboxylic acid is sourced from PubChem (CID 107371722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).