[2-(4-nitrophenyl)-2-oxoethyl] pyrazine-2-carboxylate

C13H9N3O5 — CID 921893

IUPAC[2-(4-nitrophenyl)-2-oxoethyl] pyrazine-2-carboxylate
SMILESO=C(COC(=O)c1cnccn1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H9N3O5/c17-12(9-1-3-10(4-2-9)16(19)20)8-21-13(18)11-7-14-5-6-15-11/h1-7H,8H2
InChIKeyPBQUIDJSFRZGHZ-UHFFFAOYSA-N
MW287.23 g/mol
LogP1.42
Rot. Bonds5

About [2-(4-nitrophenyl)-2-oxoethyl] pyrazine-2-carboxylate

[2-(4-nitrophenyl)-2-oxoethyl] pyrazine-2-carboxylate (PubChem CID 921893) has the molecular formula C13H9N3O5 and a molecular weight of 287.23 g/mol. Its IUPAC name is [2-(4-nitrophenyl)-2-oxoethyl] pyrazine-2-carboxylate.

Molecular Properties

Compound Name[2-(4-nitrophenyl)-2-oxoethyl] pyrazine-2-carboxylate
PubChem CID921893
Molecular FormulaC13H9N3O5
Molecular Weight287.23 g/mol
Exact Mass287.05
IUPAC Name[2-(4-nitrophenyl)-2-oxoethyl] pyrazine-2-carboxylate
SMILESO=C(COC(=O)c1cnccn1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H9N3O5/c17-12(9-1-3-10(4-2-9)16(19)20)8-21-13(18)11-7-14-5-6-15-11/h1-7H,8H2
InChIKeyPBQUIDJSFRZGHZ-UHFFFAOYSA-N
XLogP1.42
TPSA112.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.23
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(4-nitrophenyl)-2-oxoethyl] pyrazine-2-carboxylate?
The IUPAC name of [2-(4-nitrophenyl)-2-oxoethyl] pyrazine-2-carboxylate (CID 921893) is [2-(4-nitrophenyl)-2-oxoethyl] pyrazine-2-carboxylate.
What is the SMILES notation for [2-(4-nitrophenyl)-2-oxoethyl] pyrazine-2-carboxylate?
The canonical SMILES for [2-(4-nitrophenyl)-2-oxoethyl] pyrazine-2-carboxylate is O=C(COC(=O)c1cnccn1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-(4-nitrophenyl)-2-oxoethyl] pyrazine-2-carboxylate?
The InChIKey is PBQUIDJSFRZGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O5/c17-12(9-1-3-10(4-2-9)16(19)20)8-21-13(18)11-7-14-5-6-15-11/h1-7H,8H2.
What are the key properties of [2-(4-nitrophenyl)-2-oxoethyl] pyrazine-2-carboxylate?
[2-(4-nitrophenyl)-2-oxoethyl] pyrazine-2-carboxylate has a molecular weight of 287.23 g/mol, XLogP of 1.42, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-nitrophenyl)-2-oxoethyl] pyrazine-2-carboxylate is sourced from PubChem (CID 921893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).