5-[2-(2-bromo-5-fluorophenoxy)ethoxy]pyrazine-2-carbonitrile

C13H9BrFN3O2 — CID 68595182

IUPAC5-[2-(2-bromo-5-fluorophenoxy)ethoxy]pyrazine-2-carbonitrile
SMILESN#Cc1cnc(OCCOc2cc(F)ccc2Br)cn1
InChIInChI=1S/C13H9BrFN3O2/c14-11-2-1-9(15)5-12(11)19-3-4-20-13-8-17-10(6-16)7-18-13/h1-2,5,7-8H,3-4H2
InChIKeyMBMRYISOCIZIDV-UHFFFAOYSA-N
MW338.14 g/mol
LogP2.71
Rot. Bonds5

About 5-[2-(2-bromo-5-fluorophenoxy)ethoxy]pyrazine-2-carbonitrile

5-[2-(2-bromo-5-fluorophenoxy)ethoxy]pyrazine-2-carbonitrile (PubChem CID 68595182) has the molecular formula C13H9BrFN3O2 and a molecular weight of 338.14 g/mol. Its IUPAC name is 5-[2-(2-bromo-5-fluorophenoxy)ethoxy]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name5-[2-(2-bromo-5-fluorophenoxy)ethoxy]pyrazine-2-carbonitrile
PubChem CID68595182
Molecular FormulaC13H9BrFN3O2
Molecular Weight338.14 g/mol
Exact Mass336.99
IUPAC Name5-[2-(2-bromo-5-fluorophenoxy)ethoxy]pyrazine-2-carbonitrile
SMILESN#Cc1cnc(OCCOc2cc(F)ccc2Br)cn1
InChIInChI=1S/C13H9BrFN3O2/c14-11-2-1-9(15)5-12(11)19-3-4-20-13-8-17-10(6-16)7-18-13/h1-2,5,7-8H,3-4H2
InChIKeyMBMRYISOCIZIDV-UHFFFAOYSA-N
XLogP2.71
TPSA68.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.14
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-bromo-5-fluorophenoxy)ethoxy]pyrazine-2-carbonitrile?
The IUPAC name of 5-[2-(2-bromo-5-fluorophenoxy)ethoxy]pyrazine-2-carbonitrile (CID 68595182) is 5-[2-(2-bromo-5-fluorophenoxy)ethoxy]pyrazine-2-carbonitrile.
What is the SMILES notation for 5-[2-(2-bromo-5-fluorophenoxy)ethoxy]pyrazine-2-carbonitrile?
The canonical SMILES for 5-[2-(2-bromo-5-fluorophenoxy)ethoxy]pyrazine-2-carbonitrile is N#Cc1cnc(OCCOc2cc(F)ccc2Br)cn1.
What is the InChIKey of 5-[2-(2-bromo-5-fluorophenoxy)ethoxy]pyrazine-2-carbonitrile?
The InChIKey is MBMRYISOCIZIDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrFN3O2/c14-11-2-1-9(15)5-12(11)19-3-4-20-13-8-17-10(6-16)7-18-13/h1-2,5,7-8H,3-4H2.
What are the key properties of 5-[2-(2-bromo-5-fluorophenoxy)ethoxy]pyrazine-2-carbonitrile?
5-[2-(2-bromo-5-fluorophenoxy)ethoxy]pyrazine-2-carbonitrile has a molecular weight of 338.14 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-bromo-5-fluorophenoxy)ethoxy]pyrazine-2-carbonitrile is sourced from PubChem (CID 68595182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).