3-(4-bromo-3-methylphenoxy)-2,5-dimethylpyrazine

C13H13BrN2O — CID 83139868

IUPAC3-(4-bromo-3-methylphenoxy)-2,5-dimethylpyrazine
SMILESCc1cnc(C)c(Oc2ccc(Br)c(C)c2)n1
InChIInChI=1S/C13H13BrN2O/c1-8-6-11(4-5-12(8)14)17-13-10(3)15-7-9(2)16-13/h4-7H,1-3H3
InChIKeyTWZDYPGOSHTHPN-UHFFFAOYSA-N
MW293.16 g/mol
LogP3.96
Rot. Bonds2

About 3-(4-bromo-3-methylphenoxy)-2,5-dimethylpyrazine

3-(4-bromo-3-methylphenoxy)-2,5-dimethylpyrazine (PubChem CID 83139868) has the molecular formula C13H13BrN2O and a molecular weight of 293.16 g/mol. Its IUPAC name is 3-(4-bromo-3-methylphenoxy)-2,5-dimethylpyrazine.

Molecular Properties

Compound Name3-(4-bromo-3-methylphenoxy)-2,5-dimethylpyrazine
PubChem CID83139868
Molecular FormulaC13H13BrN2O
Molecular Weight293.16 g/mol
Exact Mass292.02
IUPAC Name3-(4-bromo-3-methylphenoxy)-2,5-dimethylpyrazine
SMILESCc1cnc(C)c(Oc2ccc(Br)c(C)c2)n1
InChIInChI=1S/C13H13BrN2O/c1-8-6-11(4-5-12(8)14)17-13-10(3)15-7-9(2)16-13/h4-7H,1-3H3
InChIKeyTWZDYPGOSHTHPN-UHFFFAOYSA-N
XLogP3.96
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.16
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-methylphenoxy)-2,5-dimethylpyrazine?
The IUPAC name of 3-(4-bromo-3-methylphenoxy)-2,5-dimethylpyrazine (CID 83139868) is 3-(4-bromo-3-methylphenoxy)-2,5-dimethylpyrazine.
What is the SMILES notation for 3-(4-bromo-3-methylphenoxy)-2,5-dimethylpyrazine?
The canonical SMILES for 3-(4-bromo-3-methylphenoxy)-2,5-dimethylpyrazine is Cc1cnc(C)c(Oc2ccc(Br)c(C)c2)n1.
What is the InChIKey of 3-(4-bromo-3-methylphenoxy)-2,5-dimethylpyrazine?
The InChIKey is TWZDYPGOSHTHPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O/c1-8-6-11(4-5-12(8)14)17-13-10(3)15-7-9(2)16-13/h4-7H,1-3H3.
What are the key properties of 3-(4-bromo-3-methylphenoxy)-2,5-dimethylpyrazine?
3-(4-bromo-3-methylphenoxy)-2,5-dimethylpyrazine has a molecular weight of 293.16 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-methylphenoxy)-2,5-dimethylpyrazine is sourced from PubChem (CID 83139868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).