(4-methoxycarbonylphenyl) pyrazine-2-carboxylate

C13H10N2O4 — CID 2678019

IUPAC(4-methoxycarbonylphenyl) pyrazine-2-carboxylate
SMILESCOC(=O)c1ccc(OC(=O)c2cnccn2)cc1
InChIInChI=1S/C13H10N2O4/c1-18-12(16)9-2-4-10(5-3-9)19-13(17)11-8-14-6-7-15-11/h2-8H,1H3
InChIKeyNXVHBEOKKHTFFD-UHFFFAOYSA-N
MW258.23 g/mol
LogP1.48
Rot. Bonds3

About (4-methoxycarbonylphenyl) pyrazine-2-carboxylate

(4-methoxycarbonylphenyl) pyrazine-2-carboxylate (PubChem CID 2678019) has the molecular formula C13H10N2O4 and a molecular weight of 258.23 g/mol. Its IUPAC name is (4-methoxycarbonylphenyl) pyrazine-2-carboxylate.

Molecular Properties

Compound Name(4-methoxycarbonylphenyl) pyrazine-2-carboxylate
PubChem CID2678019
Molecular FormulaC13H10N2O4
Molecular Weight258.23 g/mol
Exact Mass258.06
IUPAC Name(4-methoxycarbonylphenyl) pyrazine-2-carboxylate
SMILESCOC(=O)c1ccc(OC(=O)c2cnccn2)cc1
InChIInChI=1S/C13H10N2O4/c1-18-12(16)9-2-4-10(5-3-9)19-13(17)11-8-14-6-7-15-11/h2-8H,1H3
InChIKeyNXVHBEOKKHTFFD-UHFFFAOYSA-N
XLogP1.48
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.23
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-methoxycarbonylphenyl) pyrazine-2-carboxylate?
The IUPAC name of (4-methoxycarbonylphenyl) pyrazine-2-carboxylate (CID 2678019) is (4-methoxycarbonylphenyl) pyrazine-2-carboxylate.
What is the SMILES notation for (4-methoxycarbonylphenyl) pyrazine-2-carboxylate?
The canonical SMILES for (4-methoxycarbonylphenyl) pyrazine-2-carboxylate is COC(=O)c1ccc(OC(=O)c2cnccn2)cc1.
What is the InChIKey of (4-methoxycarbonylphenyl) pyrazine-2-carboxylate?
The InChIKey is NXVHBEOKKHTFFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O4/c1-18-12(16)9-2-4-10(5-3-9)19-13(17)11-8-14-6-7-15-11/h2-8H,1H3.
What are the key properties of (4-methoxycarbonylphenyl) pyrazine-2-carboxylate?
(4-methoxycarbonylphenyl) pyrazine-2-carboxylate has a molecular weight of 258.23 g/mol, XLogP of 1.48, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonylphenyl) pyrazine-2-carboxylate is sourced from PubChem (CID 2678019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).