[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] pyrazine-2-carboxylate

C13H8ClN3O5 — CID 921731

IUPAC[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] pyrazine-2-carboxylate
SMILESO=C(COC(=O)c1cnccn1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C13H8ClN3O5/c14-9-2-1-8(5-11(9)17(20)21)12(18)7-22-13(19)10-6-15-3-4-16-10/h1-6H,7H2
InChIKeyZBLLNJHDRFSLTH-UHFFFAOYSA-N
MW321.68 g/mol
LogP2.08
Rot. Bonds5

About [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] pyrazine-2-carboxylate

[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] pyrazine-2-carboxylate (PubChem CID 921731) has the molecular formula C13H8ClN3O5 and a molecular weight of 321.68 g/mol. Its IUPAC name is [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] pyrazine-2-carboxylate.

Molecular Properties

Compound Name[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] pyrazine-2-carboxylate
PubChem CID921731
Molecular FormulaC13H8ClN3O5
Molecular Weight321.68 g/mol
Exact Mass321.02
IUPAC Name[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] pyrazine-2-carboxylate
SMILESO=C(COC(=O)c1cnccn1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C13H8ClN3O5/c14-9-2-1-8(5-11(9)17(20)21)12(18)7-22-13(19)10-6-15-3-4-16-10/h1-6H,7H2
InChIKeyZBLLNJHDRFSLTH-UHFFFAOYSA-N
XLogP2.08
TPSA112.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.68
LogP ≤ 52.08
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-chloro-3-nitrophenyl)-2-oxoethyl] pyrazine-2-carboxylate?
The IUPAC name of [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] pyrazine-2-carboxylate (CID 921731) is [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] pyrazine-2-carboxylate.
What is the SMILES notation for [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] pyrazine-2-carboxylate?
The canonical SMILES for [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] pyrazine-2-carboxylate is O=C(COC(=O)c1cnccn1)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] pyrazine-2-carboxylate?
The InChIKey is ZBLLNJHDRFSLTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClN3O5/c14-9-2-1-8(5-11(9)17(20)21)12(18)7-22-13(19)10-6-15-3-4-16-10/h1-6H,7H2.
What are the key properties of [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] pyrazine-2-carboxylate?
[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] pyrazine-2-carboxylate has a molecular weight of 321.68 g/mol, XLogP of 2.08, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] pyrazine-2-carboxylate is sourced from PubChem (CID 921731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).