3-(3-bromo-4-fluorophenoxy)-1-propylpyrazin-2-one

C13H12BrFN2O2 — CID 83231253

IUPAC3-(3-bromo-4-fluorophenoxy)-1-propylpyrazin-2-one
SMILESCCCn1ccnc(Oc2ccc(F)c(Br)c2)c1=O
InChIInChI=1S/C13H12BrFN2O2/c1-2-6-17-7-5-16-12(13(17)18)19-9-3-4-11(15)10(14)8-9/h3-5,7-8H,2,6H2,1H3
InChIKeyKBAKVSVBXCNINI-UHFFFAOYSA-N
MW327.15 g/mol
LogP3.35
Rot. Bonds4

About 3-(3-bromo-4-fluorophenoxy)-1-propylpyrazin-2-one

3-(3-bromo-4-fluorophenoxy)-1-propylpyrazin-2-one (PubChem CID 83231253) has the molecular formula C13H12BrFN2O2 and a molecular weight of 327.15 g/mol. Its IUPAC name is 3-(3-bromo-4-fluorophenoxy)-1-propylpyrazin-2-one.

Molecular Properties

Compound Name3-(3-bromo-4-fluorophenoxy)-1-propylpyrazin-2-one
PubChem CID83231253
Molecular FormulaC13H12BrFN2O2
Molecular Weight327.15 g/mol
Exact Mass326.01
IUPAC Name3-(3-bromo-4-fluorophenoxy)-1-propylpyrazin-2-one
SMILESCCCn1ccnc(Oc2ccc(F)c(Br)c2)c1=O
InChIInChI=1S/C13H12BrFN2O2/c1-2-6-17-7-5-16-12(13(17)18)19-9-3-4-11(15)10(14)8-9/h3-5,7-8H,2,6H2,1H3
InChIKeyKBAKVSVBXCNINI-UHFFFAOYSA-N
XLogP3.35
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.15
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-fluorophenoxy)-1-propylpyrazin-2-one?
The IUPAC name of 3-(3-bromo-4-fluorophenoxy)-1-propylpyrazin-2-one (CID 83231253) is 3-(3-bromo-4-fluorophenoxy)-1-propylpyrazin-2-one.
What is the SMILES notation for 3-(3-bromo-4-fluorophenoxy)-1-propylpyrazin-2-one?
The canonical SMILES for 3-(3-bromo-4-fluorophenoxy)-1-propylpyrazin-2-one is CCCn1ccnc(Oc2ccc(F)c(Br)c2)c1=O.
What is the InChIKey of 3-(3-bromo-4-fluorophenoxy)-1-propylpyrazin-2-one?
The InChIKey is KBAKVSVBXCNINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN2O2/c1-2-6-17-7-5-16-12(13(17)18)19-9-3-4-11(15)10(14)8-9/h3-5,7-8H,2,6H2,1H3.
What are the key properties of 3-(3-bromo-4-fluorophenoxy)-1-propylpyrazin-2-one?
3-(3-bromo-4-fluorophenoxy)-1-propylpyrazin-2-one has a molecular weight of 327.15 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-fluorophenoxy)-1-propylpyrazin-2-one is sourced from PubChem (CID 83231253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).