5-(2-nitroethyl)-2-(pyridin-2-yloxymethyl)pyridine

C13H13N3O3 — CID 59255451

IUPAC5-(2-nitroethyl)-2-(pyridin-2-yloxymethyl)pyridine
SMILESO=[N+]([O-])CCc1ccc(COc2ccccn2)nc1
InChIInChI=1S/C13H13N3O3/c17-16(18)8-6-11-4-5-12(15-9-11)10-19-13-3-1-2-7-14-13/h1-5,7,9H,6,8,10H2
InChIKeyUPJNFKONRNJUTI-UHFFFAOYSA-N
MW259.26 g/mol
LogP1.87
Rot. Bonds6

About 5-(2-nitroethyl)-2-(pyridin-2-yloxymethyl)pyridine

5-(2-nitroethyl)-2-(pyridin-2-yloxymethyl)pyridine (PubChem CID 59255451) has the molecular formula C13H13N3O3 and a molecular weight of 259.26 g/mol. Its IUPAC name is 5-(2-nitroethyl)-2-(pyridin-2-yloxymethyl)pyridine.

Molecular Properties

Compound Name5-(2-nitroethyl)-2-(pyridin-2-yloxymethyl)pyridine
PubChem CID59255451
Molecular FormulaC13H13N3O3
Molecular Weight259.26 g/mol
Exact Mass259.10
IUPAC Name5-(2-nitroethyl)-2-(pyridin-2-yloxymethyl)pyridine
SMILESO=[N+]([O-])CCc1ccc(COc2ccccn2)nc1
InChIInChI=1S/C13H13N3O3/c17-16(18)8-6-11-4-5-12(15-9-11)10-19-13-3-1-2-7-14-13/h1-5,7,9H,6,8,10H2
InChIKeyUPJNFKONRNJUTI-UHFFFAOYSA-N
XLogP1.87
TPSA78.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 5-(2-nitroethyl)-2-(pyridin-2-yloxymethyl)pyridine?
The IUPAC name of 5-(2-nitroethyl)-2-(pyridin-2-yloxymethyl)pyridine (CID 59255451) is 5-(2-nitroethyl)-2-(pyridin-2-yloxymethyl)pyridine.
What is the SMILES notation for 5-(2-nitroethyl)-2-(pyridin-2-yloxymethyl)pyridine?
The canonical SMILES for 5-(2-nitroethyl)-2-(pyridin-2-yloxymethyl)pyridine is O=[N+]([O-])CCc1ccc(COc2ccccn2)nc1.
What is the InChIKey of 5-(2-nitroethyl)-2-(pyridin-2-yloxymethyl)pyridine?
The InChIKey is UPJNFKONRNJUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c17-16(18)8-6-11-4-5-12(15-9-11)10-19-13-3-1-2-7-14-13/h1-5,7,9H,6,8,10H2.
What are the key properties of 5-(2-nitroethyl)-2-(pyridin-2-yloxymethyl)pyridine?
5-(2-nitroethyl)-2-(pyridin-2-yloxymethyl)pyridine has a molecular weight of 259.26 g/mol, XLogP of 1.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-nitroethyl)-2-(pyridin-2-yloxymethyl)pyridine is sourced from PubChem (CID 59255451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).