1-[(2-methylpropan-2-yl)oxy]-1-oxo-N-(pyridin-4-ylmethyl)methanamine oxide

C11H16N2O3 — CID 86162109

IUPAC1-[(2-methylpropan-2-yl)oxy]-1-oxo-N-(pyridin-4-ylmethyl)methanamine oxide
SMILESCC(C)(C)OC(=O)[NH+]([O-])Cc1ccncc1
InChIInChI=1S/C11H16N2O3/c1-11(2,3)16-10(14)13(15)8-9-4-6-12-7-5-9/h4-7,13H,8H2,1-3H3
InChIKeyWVURUONLHKKYHG-UHFFFAOYSA-N
MW224.26 g/mol
LogP0.90
Rot. Bonds2

About 1-[(2-methylpropan-2-yl)oxy]-1-oxo-N-(pyridin-4-ylmethyl)methanamine oxide

1-[(2-methylpropan-2-yl)oxy]-1-oxo-N-(pyridin-4-ylmethyl)methanamine oxide (PubChem CID 86162109) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is 1-[(2-methylpropan-2-yl)oxy]-1-oxo-N-(pyridin-4-ylmethyl)methanamine oxide.

Molecular Properties

Compound Name1-[(2-methylpropan-2-yl)oxy]-1-oxo-N-(pyridin-4-ylmethyl)methanamine oxide
PubChem CID86162109
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Name1-[(2-methylpropan-2-yl)oxy]-1-oxo-N-(pyridin-4-ylmethyl)methanamine oxide
SMILESCC(C)(C)OC(=O)[NH+]([O-])Cc1ccncc1
InChIInChI=1S/C11H16N2O3/c1-11(2,3)16-10(14)13(15)8-9-4-6-12-7-5-9/h4-7,13H,8H2,1-3H3
InChIKeyWVURUONLHKKYHG-UHFFFAOYSA-N
XLogP0.90
TPSA66.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylpropan-2-yl)oxy]-1-oxo-N-(pyridin-4-ylmethyl)methanamine oxide?
The IUPAC name of 1-[(2-methylpropan-2-yl)oxy]-1-oxo-N-(pyridin-4-ylmethyl)methanamine oxide (CID 86162109) is 1-[(2-methylpropan-2-yl)oxy]-1-oxo-N-(pyridin-4-ylmethyl)methanamine oxide.
What is the SMILES notation for 1-[(2-methylpropan-2-yl)oxy]-1-oxo-N-(pyridin-4-ylmethyl)methanamine oxide?
The canonical SMILES for 1-[(2-methylpropan-2-yl)oxy]-1-oxo-N-(pyridin-4-ylmethyl)methanamine oxide is CC(C)(C)OC(=O)[NH+]([O-])Cc1ccncc1.
What is the InChIKey of 1-[(2-methylpropan-2-yl)oxy]-1-oxo-N-(pyridin-4-ylmethyl)methanamine oxide?
The InChIKey is WVURUONLHKKYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-11(2,3)16-10(14)13(15)8-9-4-6-12-7-5-9/h4-7,13H,8H2,1-3H3.
What are the key properties of 1-[(2-methylpropan-2-yl)oxy]-1-oxo-N-(pyridin-4-ylmethyl)methanamine oxide?
1-[(2-methylpropan-2-yl)oxy]-1-oxo-N-(pyridin-4-ylmethyl)methanamine oxide has a molecular weight of 224.26 g/mol, XLogP of 0.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylpropan-2-yl)oxy]-1-oxo-N-(pyridin-4-ylmethyl)methanamine oxide is sourced from PubChem (CID 86162109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).