(4-cyanophenyl) pyrazine-2-carboxylate

C12H7N3O2 — CID 2487110

IUPAC(4-cyanophenyl) pyrazine-2-carboxylate
SMILESN#Cc1ccc(OC(=O)c2cnccn2)cc1
InChIInChI=1S/C12H7N3O2/c13-7-9-1-3-10(4-2-9)17-12(16)11-8-14-5-6-15-11/h1-6,8H
InChIKeyJXXMUNMNICJHLV-UHFFFAOYSA-N
MW225.21 g/mol
LogP1.57
Rot. Bonds2

About (4-cyanophenyl) pyrazine-2-carboxylate

(4-cyanophenyl) pyrazine-2-carboxylate (PubChem CID 2487110) has the molecular formula C12H7N3O2 and a molecular weight of 225.21 g/mol. Its IUPAC name is (4-cyanophenyl) pyrazine-2-carboxylate.

Molecular Properties

Compound Name(4-cyanophenyl) pyrazine-2-carboxylate
PubChem CID2487110
Molecular FormulaC12H7N3O2
Molecular Weight225.21 g/mol
Exact Mass225.05
IUPAC Name(4-cyanophenyl) pyrazine-2-carboxylate
SMILESN#Cc1ccc(OC(=O)c2cnccn2)cc1
InChIInChI=1S/C12H7N3O2/c13-7-9-1-3-10(4-2-9)17-12(16)11-8-14-5-6-15-11/h1-6,8H
InChIKeyJXXMUNMNICJHLV-UHFFFAOYSA-N
XLogP1.57
TPSA75.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.21
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (4-cyanophenyl) pyrazine-2-carboxylate?
The IUPAC name of (4-cyanophenyl) pyrazine-2-carboxylate (CID 2487110) is (4-cyanophenyl) pyrazine-2-carboxylate.
What is the SMILES notation for (4-cyanophenyl) pyrazine-2-carboxylate?
The canonical SMILES for (4-cyanophenyl) pyrazine-2-carboxylate is N#Cc1ccc(OC(=O)c2cnccn2)cc1.
What is the InChIKey of (4-cyanophenyl) pyrazine-2-carboxylate?
The InChIKey is JXXMUNMNICJHLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N3O2/c13-7-9-1-3-10(4-2-9)17-12(16)11-8-14-5-6-15-11/h1-6,8H.
What are the key properties of (4-cyanophenyl) pyrazine-2-carboxylate?
(4-cyanophenyl) pyrazine-2-carboxylate has a molecular weight of 225.21 g/mol, XLogP of 1.57, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl) pyrazine-2-carboxylate is sourced from PubChem (CID 2487110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).