(3-nitrophenyl)methyl pyrazine-2-carboxylate

C12H9N3O4 — CID 891408

IUPAC(3-nitrophenyl)methyl pyrazine-2-carboxylate
SMILESO=C(OCc1cccc([N+](=O)[O-])c1)c1cnccn1
InChIInChI=1S/C12H9N3O4/c16-12(11-7-13-4-5-14-11)19-8-9-2-1-3-10(6-9)15(17)18/h1-7H,8H2
InChIKeyOLHRIQZMHNERAB-UHFFFAOYSA-N
MW259.22 g/mol
LogP1.74
Rot. Bonds4

About (3-nitrophenyl)methyl pyrazine-2-carboxylate

(3-nitrophenyl)methyl pyrazine-2-carboxylate (PubChem CID 891408) has the molecular formula C12H9N3O4 and a molecular weight of 259.22 g/mol. Its IUPAC name is (3-nitrophenyl)methyl pyrazine-2-carboxylate.

Molecular Properties

Compound Name(3-nitrophenyl)methyl pyrazine-2-carboxylate
PubChem CID891408
Molecular FormulaC12H9N3O4
Molecular Weight259.22 g/mol
Exact Mass259.06
IUPAC Name(3-nitrophenyl)methyl pyrazine-2-carboxylate
SMILESO=C(OCc1cccc([N+](=O)[O-])c1)c1cnccn1
InChIInChI=1S/C12H9N3O4/c16-12(11-7-13-4-5-14-11)19-8-9-2-1-3-10(6-9)15(17)18/h1-7H,8H2
InChIKeyOLHRIQZMHNERAB-UHFFFAOYSA-N
XLogP1.74
TPSA95.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.22
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (3-nitrophenyl)methyl pyrazine-2-carboxylate?
The IUPAC name of (3-nitrophenyl)methyl pyrazine-2-carboxylate (CID 891408) is (3-nitrophenyl)methyl pyrazine-2-carboxylate.
What is the SMILES notation for (3-nitrophenyl)methyl pyrazine-2-carboxylate?
The canonical SMILES for (3-nitrophenyl)methyl pyrazine-2-carboxylate is O=C(OCc1cccc([N+](=O)[O-])c1)c1cnccn1.
What is the InChIKey of (3-nitrophenyl)methyl pyrazine-2-carboxylate?
The InChIKey is OLHRIQZMHNERAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O4/c16-12(11-7-13-4-5-14-11)19-8-9-2-1-3-10(6-9)15(17)18/h1-7H,8H2.
What are the key properties of (3-nitrophenyl)methyl pyrazine-2-carboxylate?
(3-nitrophenyl)methyl pyrazine-2-carboxylate has a molecular weight of 259.22 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl)methyl pyrazine-2-carboxylate is sourced from PubChem (CID 891408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).