3-(3-bromophenoxy)-1-pyrazin-2-ylpropan-1-one

C13H11BrN2O2 — CID 54971804

IUPAC3-(3-bromophenoxy)-1-pyrazin-2-ylpropan-1-one
SMILESO=C(CCOc1cccc(Br)c1)c1cnccn1
InChIInChI=1S/C13H11BrN2O2/c14-10-2-1-3-11(8-10)18-7-4-13(17)12-9-15-5-6-16-12/h1-3,5-6,8-9H,4,7H2
InChIKeyZXYKAYWGZSXVMH-UHFFFAOYSA-N
MW307.15 g/mol
LogP2.89
Rot. Bonds5

About 3-(3-bromophenoxy)-1-pyrazin-2-ylpropan-1-one

3-(3-bromophenoxy)-1-pyrazin-2-ylpropan-1-one (PubChem CID 54971804) has the molecular formula C13H11BrN2O2 and a molecular weight of 307.15 g/mol. Its IUPAC name is 3-(3-bromophenoxy)-1-pyrazin-2-ylpropan-1-one.

Molecular Properties

Compound Name3-(3-bromophenoxy)-1-pyrazin-2-ylpropan-1-one
PubChem CID54971804
Molecular FormulaC13H11BrN2O2
Molecular Weight307.15 g/mol
Exact Mass306.00
IUPAC Name3-(3-bromophenoxy)-1-pyrazin-2-ylpropan-1-one
SMILESO=C(CCOc1cccc(Br)c1)c1cnccn1
InChIInChI=1S/C13H11BrN2O2/c14-10-2-1-3-11(8-10)18-7-4-13(17)12-9-15-5-6-16-12/h1-3,5-6,8-9H,4,7H2
InChIKeyZXYKAYWGZSXVMH-UHFFFAOYSA-N
XLogP2.89
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.15
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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3-(3-bromophenoxy)-N-(2-hydroxy-2-methylpropyl)-N-methylpropanamide
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3-(3-bromophenoxy)-1-pyrazin-2-ylpropan-1-amine
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3-(3-bromophenoxy)-1-pyrrolidin-1-ylpropan-1-one
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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenoxy)-1-pyrazin-2-ylpropan-1-one?
The IUPAC name of 3-(3-bromophenoxy)-1-pyrazin-2-ylpropan-1-one (CID 54971804) is 3-(3-bromophenoxy)-1-pyrazin-2-ylpropan-1-one.
What is the SMILES notation for 3-(3-bromophenoxy)-1-pyrazin-2-ylpropan-1-one?
The canonical SMILES for 3-(3-bromophenoxy)-1-pyrazin-2-ylpropan-1-one is O=C(CCOc1cccc(Br)c1)c1cnccn1.
What is the InChIKey of 3-(3-bromophenoxy)-1-pyrazin-2-ylpropan-1-one?
The InChIKey is ZXYKAYWGZSXVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O2/c14-10-2-1-3-11(8-10)18-7-4-13(17)12-9-15-5-6-16-12/h1-3,5-6,8-9H,4,7H2.
What are the key properties of 3-(3-bromophenoxy)-1-pyrazin-2-ylpropan-1-one?
3-(3-bromophenoxy)-1-pyrazin-2-ylpropan-1-one has a molecular weight of 307.15 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenoxy)-1-pyrazin-2-ylpropan-1-one is sourced from PubChem (CID 54971804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).