2-(4-bromophenoxy)ethyl pyrazine-2-carboxylate

C13H11BrN2O3 — CID 2111673

IUPAC2-(4-bromophenoxy)ethyl pyrazine-2-carboxylate
SMILESO=C(OCCOc1ccc(Br)cc1)c1cnccn1
InChIInChI=1S/C13H11BrN2O3/c14-10-1-3-11(4-2-10)18-7-8-19-13(17)12-9-15-5-6-16-12/h1-6,9H,7-8H2
InChIKeyDSPGULFELPRYKI-UHFFFAOYSA-N
MW323.15 g/mol
LogP2.47
Rot. Bonds5

About 2-(4-bromophenoxy)ethyl pyrazine-2-carboxylate

2-(4-bromophenoxy)ethyl pyrazine-2-carboxylate (PubChem CID 2111673) has the molecular formula C13H11BrN2O3 and a molecular weight of 323.15 g/mol. Its IUPAC name is 2-(4-bromophenoxy)ethyl pyrazine-2-carboxylate.

Molecular Properties

Compound Name2-(4-bromophenoxy)ethyl pyrazine-2-carboxylate
PubChem CID2111673
Molecular FormulaC13H11BrN2O3
Molecular Weight323.15 g/mol
Exact Mass322.00
IUPAC Name2-(4-bromophenoxy)ethyl pyrazine-2-carboxylate
SMILESO=C(OCCOc1ccc(Br)cc1)c1cnccn1
InChIInChI=1S/C13H11BrN2O3/c14-10-1-3-11(4-2-10)18-7-8-19-13(17)12-9-15-5-6-16-12/h1-6,9H,7-8H2
InChIKeyDSPGULFELPRYKI-UHFFFAOYSA-N
XLogP2.47
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.15
LogP ≤ 52.47
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 2-(4-bromophenoxy)ethyl pyrazine-2-carboxylate?
The IUPAC name of 2-(4-bromophenoxy)ethyl pyrazine-2-carboxylate (CID 2111673) is 2-(4-bromophenoxy)ethyl pyrazine-2-carboxylate.
What is the SMILES notation for 2-(4-bromophenoxy)ethyl pyrazine-2-carboxylate?
The canonical SMILES for 2-(4-bromophenoxy)ethyl pyrazine-2-carboxylate is O=C(OCCOc1ccc(Br)cc1)c1cnccn1.
What is the InChIKey of 2-(4-bromophenoxy)ethyl pyrazine-2-carboxylate?
The InChIKey is DSPGULFELPRYKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O3/c14-10-1-3-11(4-2-10)18-7-8-19-13(17)12-9-15-5-6-16-12/h1-6,9H,7-8H2.
What are the key properties of 2-(4-bromophenoxy)ethyl pyrazine-2-carboxylate?
2-(4-bromophenoxy)ethyl pyrazine-2-carboxylate has a molecular weight of 323.15 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)ethyl pyrazine-2-carboxylate is sourced from PubChem (CID 2111673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).