[3,5-dichloro-2-(4-chlorophenyl)phenyl] pyrazine-2-carboxylate

C17H9Cl3N2O2 — CID 90886052

IUPAC[3,5-dichloro-2-(4-chlorophenyl)phenyl] pyrazine-2-carboxylate
SMILESO=C(Oc1cc(Cl)cc(Cl)c1-c1ccc(Cl)cc1)c1cnccn1
InChIInChI=1S/C17H9Cl3N2O2/c18-11-3-1-10(2-4-11)16-13(20)7-12(19)8-15(16)24-17(23)14-9-21-5-6-22-14/h1-9H
InChIKeyNJGZYNDJAQXJFI-UHFFFAOYSA-N
MW379.63 g/mol
LogP5.32
Rot. Bonds3

About [3,5-dichloro-2-(4-chlorophenyl)phenyl] pyrazine-2-carboxylate

[3,5-dichloro-2-(4-chlorophenyl)phenyl] pyrazine-2-carboxylate (PubChem CID 90886052) has the molecular formula C17H9Cl3N2O2 and a molecular weight of 379.63 g/mol. Its IUPAC name is [3,5-dichloro-2-(4-chlorophenyl)phenyl] pyrazine-2-carboxylate.

Molecular Properties

Compound Name[3,5-dichloro-2-(4-chlorophenyl)phenyl] pyrazine-2-carboxylate
PubChem CID90886052
Molecular FormulaC17H9Cl3N2O2
Molecular Weight379.63 g/mol
Exact Mass377.97
IUPAC Name[3,5-dichloro-2-(4-chlorophenyl)phenyl] pyrazine-2-carboxylate
SMILESO=C(Oc1cc(Cl)cc(Cl)c1-c1ccc(Cl)cc1)c1cnccn1
InChIInChI=1S/C17H9Cl3N2O2/c18-11-3-1-10(2-4-11)16-13(20)7-12(19)8-15(16)24-17(23)14-9-21-5-6-22-14/h1-9H
InChIKeyNJGZYNDJAQXJFI-UHFFFAOYSA-N
XLogP5.32
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.63
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3,5-dichloro-2-(4-chlorophenyl)phenyl] pyrazine-2-carboxylate?
The IUPAC name of [3,5-dichloro-2-(4-chlorophenyl)phenyl] pyrazine-2-carboxylate (CID 90886052) is [3,5-dichloro-2-(4-chlorophenyl)phenyl] pyrazine-2-carboxylate.
What is the SMILES notation for [3,5-dichloro-2-(4-chlorophenyl)phenyl] pyrazine-2-carboxylate?
The canonical SMILES for [3,5-dichloro-2-(4-chlorophenyl)phenyl] pyrazine-2-carboxylate is O=C(Oc1cc(Cl)cc(Cl)c1-c1ccc(Cl)cc1)c1cnccn1.
What is the InChIKey of [3,5-dichloro-2-(4-chlorophenyl)phenyl] pyrazine-2-carboxylate?
The InChIKey is NJGZYNDJAQXJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9Cl3N2O2/c18-11-3-1-10(2-4-11)16-13(20)7-12(19)8-15(16)24-17(23)14-9-21-5-6-22-14/h1-9H.
What are the key properties of [3,5-dichloro-2-(4-chlorophenyl)phenyl] pyrazine-2-carboxylate?
[3,5-dichloro-2-(4-chlorophenyl)phenyl] pyrazine-2-carboxylate has a molecular weight of 379.63 g/mol, XLogP of 5.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dichloro-2-(4-chlorophenyl)phenyl] pyrazine-2-carboxylate is sourced from PubChem (CID 90886052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).