3-(4-bromo-3,5-dimethylphenoxy)-1-propan-2-ylpyrazin-2-one

C15H17BrN2O2 — CID 107724182

IUPAC3-(4-bromo-3,5-dimethylphenoxy)-1-propan-2-ylpyrazin-2-one
SMILESCc1cc(Oc2nccn(C(C)C)c2=O)cc(C)c1Br
InChIInChI=1S/C15H17BrN2O2/c1-9(2)18-6-5-17-14(15(18)19)20-12-7-10(3)13(16)11(4)8-12/h5-9H,1-4H3
InChIKeyICKJQMSKCBSBCP-UHFFFAOYSA-N
MW337.22 g/mol
LogP4.00
Rot. Bonds3

About 3-(4-bromo-3,5-dimethylphenoxy)-1-propan-2-ylpyrazin-2-one

3-(4-bromo-3,5-dimethylphenoxy)-1-propan-2-ylpyrazin-2-one (PubChem CID 107724182) has the molecular formula C15H17BrN2O2 and a molecular weight of 337.22 g/mol. Its IUPAC name is 3-(4-bromo-3,5-dimethylphenoxy)-1-propan-2-ylpyrazin-2-one.

Molecular Properties

Compound Name3-(4-bromo-3,5-dimethylphenoxy)-1-propan-2-ylpyrazin-2-one
PubChem CID107724182
Molecular FormulaC15H17BrN2O2
Molecular Weight337.22 g/mol
Exact Mass336.05
IUPAC Name3-(4-bromo-3,5-dimethylphenoxy)-1-propan-2-ylpyrazin-2-one
SMILESCc1cc(Oc2nccn(C(C)C)c2=O)cc(C)c1Br
InChIInChI=1S/C15H17BrN2O2/c1-9(2)18-6-5-17-14(15(18)19)20-12-7-10(3)13(16)11(4)8-12/h5-9H,1-4H3
InChIKeyICKJQMSKCBSBCP-UHFFFAOYSA-N
XLogP4.00
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-amino-5-bromophenoxy)-1-propan-2-ylpyrazin-2-one
CID 103589152
3-(4-bromo-3,5-dimethylphenoxy)-1-(2-methylpropyl)pyrazin-2-one
CID 103525411
3-(5-bromo-2-methylphenoxy)-1-propan-2-ylpyrazin-2-one
CID 107284419
3-(2-amino-4,5-dichlorophenoxy)-1-propan-2-ylpyrazin-2-one
CID 107500907
3-(2-iodophenoxy)-1-propan-2-ylpyrazin-2-one
CID 62939291
2-(3-oxo-4-propan-2-ylpyrazin-2-yl)oxyacetic acid
CID 114335330
[2-(4-bromo-3,5-dimethylphenoxy)-4-methyl-3-pyridinyl]methanamine
CID 107722443
1-propan-2-yl-3-(1,2,3,4-tetrahydroquinolin-8-yloxy)pyrazin-2-one
CID 62929902
2-(4-bromo-3,5-dimethylphenoxy)-3-ethoxypyridine
CID 107724263
[2-(4-bromo-3,5-dimethylphenoxy)-3-chloro-4-pyridinyl]methanamine
CID 107722438
1-tert-butyl-3-(3-hydroxy-5-methylphenoxy)pyrazin-2-one
CID 107680512
3-(4-methylpiperidin-3-yl)oxy-1-propan-2-ylpyrazin-2-one
CID 102954464

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3,5-dimethylphenoxy)-1-propan-2-ylpyrazin-2-one?
The IUPAC name of 3-(4-bromo-3,5-dimethylphenoxy)-1-propan-2-ylpyrazin-2-one (CID 107724182) is 3-(4-bromo-3,5-dimethylphenoxy)-1-propan-2-ylpyrazin-2-one.
What is the SMILES notation for 3-(4-bromo-3,5-dimethylphenoxy)-1-propan-2-ylpyrazin-2-one?
The canonical SMILES for 3-(4-bromo-3,5-dimethylphenoxy)-1-propan-2-ylpyrazin-2-one is Cc1cc(Oc2nccn(C(C)C)c2=O)cc(C)c1Br.
What is the InChIKey of 3-(4-bromo-3,5-dimethylphenoxy)-1-propan-2-ylpyrazin-2-one?
The InChIKey is ICKJQMSKCBSBCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O2/c1-9(2)18-6-5-17-14(15(18)19)20-12-7-10(3)13(16)11(4)8-12/h5-9H,1-4H3.
What are the key properties of 3-(4-bromo-3,5-dimethylphenoxy)-1-propan-2-ylpyrazin-2-one?
3-(4-bromo-3,5-dimethylphenoxy)-1-propan-2-ylpyrazin-2-one has a molecular weight of 337.22 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3,5-dimethylphenoxy)-1-propan-2-ylpyrazin-2-one is sourced from PubChem (CID 107724182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).