N-(2-methylpropyl)-2-(1-oxidopyridin-1-ium-2-yl)oxyacetamide

C11H16N2O3 — CID 47118081

IUPACN-(2-methylpropyl)-2-(1-oxidopyridin-1-ium-2-yl)oxyacetamide
SMILESCC(C)CNC(=O)COc1cccc[n+]1[O-]
InChIInChI=1S/C11H16N2O3/c1-9(2)7-12-10(14)8-16-11-5-3-4-6-13(11)15/h3-6,9H,7-8H2,1-2H3,(H,12,14)
InChIKeyVNEBISKKJZLCJW-UHFFFAOYSA-N
MW224.26 g/mol
LogP0.47
Rot. Bonds5

About N-(2-methylpropyl)-2-(1-oxidopyridin-1-ium-2-yl)oxyacetamide

N-(2-methylpropyl)-2-(1-oxidopyridin-1-ium-2-yl)oxyacetamide (PubChem CID 47118081) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is N-(2-methylpropyl)-2-(1-oxidopyridin-1-ium-2-yl)oxyacetamide.

Molecular Properties

Compound NameN-(2-methylpropyl)-2-(1-oxidopyridin-1-ium-2-yl)oxyacetamide
PubChem CID47118081
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC NameN-(2-methylpropyl)-2-(1-oxidopyridin-1-ium-2-yl)oxyacetamide
SMILESCC(C)CNC(=O)COc1cccc[n+]1[O-]
InChIInChI=1S/C11H16N2O3/c1-9(2)7-12-10(14)8-16-11-5-3-4-6-13(11)15/h3-6,9H,7-8H2,1-2H3,(H,12,14)
InChIKeyVNEBISKKJZLCJW-UHFFFAOYSA-N
XLogP0.47
TPSA65.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.47
H-Bond Donors ≤ 51
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 N-(2-methylpropyl)-2-(1-oxidopyridin-1-ium-2-yl)oxyacetamide?
The IUPAC name of N-(2-methylpropyl)-2-(1-oxidopyridin-1-ium-2-yl)oxyacetamide (CID 47118081) is N-(2-methylpropyl)-2-(1-oxidopyridin-1-ium-2-yl)oxyacetamide.
What is the SMILES notation for N-(2-methylpropyl)-2-(1-oxidopyridin-1-ium-2-yl)oxyacetamide?
The canonical SMILES for N-(2-methylpropyl)-2-(1-oxidopyridin-1-ium-2-yl)oxyacetamide is CC(C)CNC(=O)COc1cccc[n+]1[O-].
What is the InChIKey of N-(2-methylpropyl)-2-(1-oxidopyridin-1-ium-2-yl)oxyacetamide?
The InChIKey is VNEBISKKJZLCJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-9(2)7-12-10(14)8-16-11-5-3-4-6-13(11)15/h3-6,9H,7-8H2,1-2H3,(H,12,14).
What are the key properties of N-(2-methylpropyl)-2-(1-oxidopyridin-1-ium-2-yl)oxyacetamide?
N-(2-methylpropyl)-2-(1-oxidopyridin-1-ium-2-yl)oxyacetamide has a molecular weight of 224.26 g/mol, XLogP of 0.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-2-(1-oxidopyridin-1-ium-2-yl)oxyacetamide is sourced from PubChem (CID 47118081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).