2-[2-(aziridin-1-ium-1-yl)ethoxy]pyridine-4-carboxylate

C10H12N2O3 — CID 28875493

IUPAC2-[2-(aziridin-1-ium-1-yl)ethoxy]pyridine-4-carboxylate
SMILESO=C([O-])c1ccnc(OCC[NH+]2CC2)c1
InChIInChI=1S/C10H12N2O3/c13-10(14)8-1-2-11-9(7-8)15-6-5-12-3-4-12/h1-2,7H,3-6H2,(H,13,14)
InChIKeyZUEUPPHNSQDZOL-UHFFFAOYSA-N
MW208.22 g/mol
LogP-2.28
Rot. Bonds5

About 2-[2-(aziridin-1-ium-1-yl)ethoxy]pyridine-4-carboxylate

2-[2-(aziridin-1-ium-1-yl)ethoxy]pyridine-4-carboxylate (PubChem CID 28875493) has the molecular formula C10H12N2O3 and a molecular weight of 208.22 g/mol. Its IUPAC name is 2-[2-(aziridin-1-ium-1-yl)ethoxy]pyridine-4-carboxylate.

Molecular Properties

Compound Name2-[2-(aziridin-1-ium-1-yl)ethoxy]pyridine-4-carboxylate
PubChem CID28875493
Molecular FormulaC10H12N2O3
Molecular Weight208.22 g/mol
Exact Mass208.08
IUPAC Name2-[2-(aziridin-1-ium-1-yl)ethoxy]pyridine-4-carboxylate
SMILESO=C([O-])c1ccnc(OCC[NH+]2CC2)c1
InChIInChI=1S/C10H12N2O3/c13-10(14)8-1-2-11-9(7-8)15-6-5-12-3-4-12/h1-2,7H,3-6H2,(H,13,14)
InChIKeyZUEUPPHNSQDZOL-UHFFFAOYSA-N
XLogP-2.28
TPSA66.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 5-2.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(aziridin-1-ium-1-yl)ethoxy]pyridine-4-carboxylate?
The IUPAC name of 2-[2-(aziridin-1-ium-1-yl)ethoxy]pyridine-4-carboxylate (CID 28875493) is 2-[2-(aziridin-1-ium-1-yl)ethoxy]pyridine-4-carboxylate.
What is the SMILES notation for 2-[2-(aziridin-1-ium-1-yl)ethoxy]pyridine-4-carboxylate?
The canonical SMILES for 2-[2-(aziridin-1-ium-1-yl)ethoxy]pyridine-4-carboxylate is O=C([O-])c1ccnc(OCC[NH+]2CC2)c1.
What is the InChIKey of 2-[2-(aziridin-1-ium-1-yl)ethoxy]pyridine-4-carboxylate?
The InChIKey is ZUEUPPHNSQDZOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O3/c13-10(14)8-1-2-11-9(7-8)15-6-5-12-3-4-12/h1-2,7H,3-6H2,(H,13,14).
What are the key properties of 2-[2-(aziridin-1-ium-1-yl)ethoxy]pyridine-4-carboxylate?
2-[2-(aziridin-1-ium-1-yl)ethoxy]pyridine-4-carboxylate has a molecular weight of 208.22 g/mol, XLogP of -2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(aziridin-1-ium-1-yl)ethoxy]pyridine-4-carboxylate is sourced from PubChem (CID 28875493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).