2-(1-oxidopyridin-1-ium-2-yl)oxyacetonitrile

C7H6N2O2 — CID 131101993

IUPAC2-(1-oxidopyridin-1-ium-2-yl)oxyacetonitrile
SMILESN#CCOc1cccc[n+]1[O-]
InChIInChI=1S/C7H6N2O2/c8-4-6-11-7-3-1-2-5-9(7)10/h1-3,5H,6H2
InChIKeyZFXOBXRGKOTPEN-UHFFFAOYSA-N
MW150.14 g/mol
LogP0.22
Rot. Bonds2

About 2-(1-oxidopyridin-1-ium-2-yl)oxyacetonitrile

2-(1-oxidopyridin-1-ium-2-yl)oxyacetonitrile (PubChem CID 131101993) has the molecular formula C7H6N2O2 and a molecular weight of 150.14 g/mol. Its IUPAC name is 2-(1-oxidopyridin-1-ium-2-yl)oxyacetonitrile.

Molecular Properties

Compound Name2-(1-oxidopyridin-1-ium-2-yl)oxyacetonitrile
PubChem CID131101993
Molecular FormulaC7H6N2O2
Molecular Weight150.14 g/mol
Exact Mass150.04
IUPAC Name2-(1-oxidopyridin-1-ium-2-yl)oxyacetonitrile
SMILESN#CCOc1cccc[n+]1[O-]
InChIInChI=1S/C7H6N2O2/c8-4-6-11-7-3-1-2-5-9(7)10/h1-3,5H,6H2
InChIKeyZFXOBXRGKOTPEN-UHFFFAOYSA-N
XLogP0.22
TPSA59.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.14
LogP ≤ 50.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-oxidopyridin-1-ium-2-yl)oxyacetonitrile?
The IUPAC name of 2-(1-oxidopyridin-1-ium-2-yl)oxyacetonitrile (CID 131101993) is 2-(1-oxidopyridin-1-ium-2-yl)oxyacetonitrile.
What is the SMILES notation for 2-(1-oxidopyridin-1-ium-2-yl)oxyacetonitrile?
The canonical SMILES for 2-(1-oxidopyridin-1-ium-2-yl)oxyacetonitrile is N#CCOc1cccc[n+]1[O-].
What is the InChIKey of 2-(1-oxidopyridin-1-ium-2-yl)oxyacetonitrile?
The InChIKey is ZFXOBXRGKOTPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O2/c8-4-6-11-7-3-1-2-5-9(7)10/h1-3,5H,6H2.
What are the key properties of 2-(1-oxidopyridin-1-ium-2-yl)oxyacetonitrile?
2-(1-oxidopyridin-1-ium-2-yl)oxyacetonitrile has a molecular weight of 150.14 g/mol, XLogP of 0.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-oxidopyridin-1-ium-2-yl)oxyacetonitrile is sourced from PubChem (CID 131101993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).