N-hydroxy-4-(1,4,4-trimethyl-5-oxoimidazol-2-yl)benzeneamine oxide

C12H15N3O3 — CID 163176343

IUPACN-hydroxy-4-(1,4,4-trimethyl-5-oxoimidazol-2-yl)benzeneamine oxide
SMILESCN1C(=O)C(C)(C)N=C1c1ccc([NH+]([O-])O)cc1
InChIInChI=1S/C12H15N3O3/c1-12(2)11(16)14(3)10(13-12)8-4-6-9(7-5-8)15(17)18/h4-7,15,17H,1-3H3
InChIKeyXKMIYDASSGHCOO-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.09
Rot. Bonds2

About N-hydroxy-4-(1,4,4-trimethyl-5-oxoimidazol-2-yl)benzeneamine oxide

N-hydroxy-4-(1,4,4-trimethyl-5-oxoimidazol-2-yl)benzeneamine oxide (PubChem CID 163176343) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is N-hydroxy-4-(1,4,4-trimethyl-5-oxoimidazol-2-yl)benzeneamine oxide.

Molecular Properties

Compound NameN-hydroxy-4-(1,4,4-trimethyl-5-oxoimidazol-2-yl)benzeneamine oxide
PubChem CID163176343
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC NameN-hydroxy-4-(1,4,4-trimethyl-5-oxoimidazol-2-yl)benzeneamine oxide
SMILESCN1C(=O)C(C)(C)N=C1c1ccc([NH+]([O-])O)cc1
InChIInChI=1S/C12H15N3O3/c1-12(2)11(16)14(3)10(13-12)8-4-6-9(7-5-8)15(17)18/h4-7,15,17H,1-3H3
InChIKeyXKMIYDASSGHCOO-UHFFFAOYSA-N
XLogP0.09
TPSA80.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.09
H-Bond Donors ≤ 52
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 N-hydroxy-4-(1,4,4-trimethyl-5-oxoimidazol-2-yl)benzeneamine oxide?
The IUPAC name of N-hydroxy-4-(1,4,4-trimethyl-5-oxoimidazol-2-yl)benzeneamine oxide (CID 163176343) is N-hydroxy-4-(1,4,4-trimethyl-5-oxoimidazol-2-yl)benzeneamine oxide.
What is the SMILES notation for N-hydroxy-4-(1,4,4-trimethyl-5-oxoimidazol-2-yl)benzeneamine oxide?
The canonical SMILES for N-hydroxy-4-(1,4,4-trimethyl-5-oxoimidazol-2-yl)benzeneamine oxide is CN1C(=O)C(C)(C)N=C1c1ccc([NH+]([O-])O)cc1.
What is the InChIKey of N-hydroxy-4-(1,4,4-trimethyl-5-oxoimidazol-2-yl)benzeneamine oxide?
The InChIKey is XKMIYDASSGHCOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-12(2)11(16)14(3)10(13-12)8-4-6-9(7-5-8)15(17)18/h4-7,15,17H,1-3H3.
What are the key properties of N-hydroxy-4-(1,4,4-trimethyl-5-oxoimidazol-2-yl)benzeneamine oxide?
N-hydroxy-4-(1,4,4-trimethyl-5-oxoimidazol-2-yl)benzeneamine oxide has a molecular weight of 249.27 g/mol, XLogP of 0.09, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-(1,4,4-trimethyl-5-oxoimidazol-2-yl)benzeneamine oxide is sourced from PubChem (CID 163176343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).