2-(4-bromophenoxy)ethyl 5-methylpyrazine-2-carboxylate

C14H13BrN2O3 — CID 2407277

IUPAC2-(4-bromophenoxy)ethyl 5-methylpyrazine-2-carboxylate
SMILESCc1cnc(C(=O)OCCOc2ccc(Br)cc2)cn1
InChIInChI=1S/C14H13BrN2O3/c1-10-8-17-13(9-16-10)14(18)20-7-6-19-12-4-2-11(15)3-5-12/h2-5,8-9H,6-7H2,1H3
InChIKeyOLSUIBOTECIPOK-UHFFFAOYSA-N
MW337.17 g/mol
LogP2.78
Rot. Bonds5

About 2-(4-bromophenoxy)ethyl 5-methylpyrazine-2-carboxylate

2-(4-bromophenoxy)ethyl 5-methylpyrazine-2-carboxylate (PubChem CID 2407277) has the molecular formula C14H13BrN2O3 and a molecular weight of 337.17 g/mol. Its IUPAC name is 2-(4-bromophenoxy)ethyl 5-methylpyrazine-2-carboxylate.

Molecular Properties

Compound Name2-(4-bromophenoxy)ethyl 5-methylpyrazine-2-carboxylate
PubChem CID2407277
Molecular FormulaC14H13BrN2O3
Molecular Weight337.17 g/mol
Exact Mass336.01
IUPAC Name2-(4-bromophenoxy)ethyl 5-methylpyrazine-2-carboxylate
SMILESCc1cnc(C(=O)OCCOc2ccc(Br)cc2)cn1
InChIInChI=1S/C14H13BrN2O3/c1-10-8-17-13(9-16-10)14(18)20-7-6-19-12-4-2-11(15)3-5-12/h2-5,8-9H,6-7H2,1H3
InChIKeyOLSUIBOTECIPOK-UHFFFAOYSA-N
XLogP2.78
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.17
LogP ≤ 52.78
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 5-methylpyrazine-2-carboxylate?
The IUPAC name of 2-(4-bromophenoxy)ethyl 5-methylpyrazine-2-carboxylate (CID 2407277) is 2-(4-bromophenoxy)ethyl 5-methylpyrazine-2-carboxylate.
What is the SMILES notation for 2-(4-bromophenoxy)ethyl 5-methylpyrazine-2-carboxylate?
The canonical SMILES for 2-(4-bromophenoxy)ethyl 5-methylpyrazine-2-carboxylate is Cc1cnc(C(=O)OCCOc2ccc(Br)cc2)cn1.
What is the InChIKey of 2-(4-bromophenoxy)ethyl 5-methylpyrazine-2-carboxylate?
The InChIKey is OLSUIBOTECIPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O3/c1-10-8-17-13(9-16-10)14(18)20-7-6-19-12-4-2-11(15)3-5-12/h2-5,8-9H,6-7H2,1H3.
What are the key properties of 2-(4-bromophenoxy)ethyl 5-methylpyrazine-2-carboxylate?
2-(4-bromophenoxy)ethyl 5-methylpyrazine-2-carboxylate has a molecular weight of 337.17 g/mol, XLogP of 2.78, 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 5-methylpyrazine-2-carboxylate is sourced from PubChem (CID 2407277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).