3-(4-bromo-3,5-dimethylphenoxy)-1-(2-methylpropyl)pyrazin-2-one

C16H19BrN2O2 — CID 103525411

IUPAC3-(4-bromo-3,5-dimethylphenoxy)-1-(2-methylpropyl)pyrazin-2-one
SMILESCc1cc(Oc2nccn(CC(C)C)c2=O)cc(C)c1Br
InChIInChI=1S/C16H19BrN2O2/c1-10(2)9-19-6-5-18-15(16(19)20)21-13-7-11(3)14(17)12(4)8-13/h5-8,10H,9H2,1-4H3
InChIKeyHFPDKCPISBWJKG-UHFFFAOYSA-N
MW351.24 g/mol
LogP4.07
Rot. Bonds4

About 3-(4-bromo-3,5-dimethylphenoxy)-1-(2-methylpropyl)pyrazin-2-one

3-(4-bromo-3,5-dimethylphenoxy)-1-(2-methylpropyl)pyrazin-2-one (PubChem CID 103525411) has the molecular formula C16H19BrN2O2 and a molecular weight of 351.24 g/mol. Its IUPAC name is 3-(4-bromo-3,5-dimethylphenoxy)-1-(2-methylpropyl)pyrazin-2-one.

Molecular Properties

Compound Name3-(4-bromo-3,5-dimethylphenoxy)-1-(2-methylpropyl)pyrazin-2-one
PubChem CID103525411
Molecular FormulaC16H19BrN2O2
Molecular Weight351.24 g/mol
Exact Mass350.06
IUPAC Name3-(4-bromo-3,5-dimethylphenoxy)-1-(2-methylpropyl)pyrazin-2-one
SMILESCc1cc(Oc2nccn(CC(C)C)c2=O)cc(C)c1Br
InChIInChI=1S/C16H19BrN2O2/c1-10(2)9-19-6-5-18-15(16(19)20)21-13-7-11(3)14(17)12(4)8-13/h5-8,10H,9H2,1-4H3
InChIKeyHFPDKCPISBWJKG-UHFFFAOYSA-N
XLogP4.07
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3,5-dimethylphenoxy)-1-(2-methylpropyl)pyrazin-2-one?
The IUPAC name of 3-(4-bromo-3,5-dimethylphenoxy)-1-(2-methylpropyl)pyrazin-2-one (CID 103525411) is 3-(4-bromo-3,5-dimethylphenoxy)-1-(2-methylpropyl)pyrazin-2-one.
What is the SMILES notation for 3-(4-bromo-3,5-dimethylphenoxy)-1-(2-methylpropyl)pyrazin-2-one?
The canonical SMILES for 3-(4-bromo-3,5-dimethylphenoxy)-1-(2-methylpropyl)pyrazin-2-one is Cc1cc(Oc2nccn(CC(C)C)c2=O)cc(C)c1Br.
What is the InChIKey of 3-(4-bromo-3,5-dimethylphenoxy)-1-(2-methylpropyl)pyrazin-2-one?
The InChIKey is HFPDKCPISBWJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O2/c1-10(2)9-19-6-5-18-15(16(19)20)21-13-7-11(3)14(17)12(4)8-13/h5-8,10H,9H2,1-4H3.
What are the key properties of 3-(4-bromo-3,5-dimethylphenoxy)-1-(2-methylpropyl)pyrazin-2-one?
3-(4-bromo-3,5-dimethylphenoxy)-1-(2-methylpropyl)pyrazin-2-one has a molecular weight of 351.24 g/mol, XLogP of 4.07, 4 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-(2-methylpropyl)pyrazin-2-one is sourced from PubChem (CID 103525411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).