3-hydroxy-4,4-dimethyl-1-oxido-5-phenyl-2H-imidazol-1-ium

C11H14N2O2 — CID 796149

IUPAC3-hydroxy-4,4-dimethyl-1-oxido-5-phenyl-2H-imidazol-1-ium
SMILESCC1(C)C(c2ccccc2)=[N+]([O-])CN1O
InChIInChI=1S/C11H14N2O2/c1-11(2)10(12(14)8-13(11)15)9-6-4-3-5-7-9/h3-7,15H,8H2,1-2H3
InChIKeyDUFGGHRGHRZDBI-UHFFFAOYSA-N
MW206.25 g/mol
LogP1.43
Rot. Bonds1

About 3-hydroxy-4,4-dimethyl-1-oxido-5-phenyl-2H-imidazol-1-ium

3-hydroxy-4,4-dimethyl-1-oxido-5-phenyl-2H-imidazol-1-ium (PubChem CID 796149) has the molecular formula C11H14N2O2 and a molecular weight of 206.25 g/mol. Its IUPAC name is 3-hydroxy-4,4-dimethyl-1-oxido-5-phenyl-2H-imidazol-1-ium.

Molecular Properties

Compound Name3-hydroxy-4,4-dimethyl-1-oxido-5-phenyl-2H-imidazol-1-ium
PubChem CID796149
Molecular FormulaC11H14N2O2
Molecular Weight206.25 g/mol
Exact Mass206.11
IUPAC Name3-hydroxy-4,4-dimethyl-1-oxido-5-phenyl-2H-imidazol-1-ium
SMILESCC1(C)C(c2ccccc2)=[N+]([O-])CN1O
InChIInChI=1S/C11H14N2O2/c1-11(2)10(12(14)8-13(11)15)9-6-4-3-5-7-9/h3-7,15H,8H2,1-2H3
InChIKeyDUFGGHRGHRZDBI-UHFFFAOYSA-N
XLogP1.43
TPSA49.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.25
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4,4-dimethyl-1-oxido-5-phenyl-2H-imidazol-1-ium?
The IUPAC name of 3-hydroxy-4,4-dimethyl-1-oxido-5-phenyl-2H-imidazol-1-ium (CID 796149) is 3-hydroxy-4,4-dimethyl-1-oxido-5-phenyl-2H-imidazol-1-ium.
What is the SMILES notation for 3-hydroxy-4,4-dimethyl-1-oxido-5-phenyl-2H-imidazol-1-ium?
The canonical SMILES for 3-hydroxy-4,4-dimethyl-1-oxido-5-phenyl-2H-imidazol-1-ium is CC1(C)C(c2ccccc2)=[N+]([O-])CN1O.
What is the InChIKey of 3-hydroxy-4,4-dimethyl-1-oxido-5-phenyl-2H-imidazol-1-ium?
The InChIKey is DUFGGHRGHRZDBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2/c1-11(2)10(12(14)8-13(11)15)9-6-4-3-5-7-9/h3-7,15H,8H2,1-2H3.
What are the key properties of 3-hydroxy-4,4-dimethyl-1-oxido-5-phenyl-2H-imidazol-1-ium?
3-hydroxy-4,4-dimethyl-1-oxido-5-phenyl-2H-imidazol-1-ium has a molecular weight of 206.25 g/mol, XLogP of 1.43, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4,4-dimethyl-1-oxido-5-phenyl-2H-imidazol-1-ium is sourced from PubChem (CID 796149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).