3,3-dimethyl-1H-imidazol-3-ium-2-one

C5H9N2O+ — CID 22494132

IUPAC3,3-dimethyl-1H-imidazol-3-ium-2-one
SMILESC[N+]1(C)C=CNC1=O
InChIInChI=1S/C5H8N2O/c1-7(2)4-3-6-5(7)8/h3-4H,1-2H3/p+1
InChIKeyUVHLJRKIIXZGAE-UHFFFAOYSA-O
MW113.14 g/mol
LogP0.26
Rot. Bonds

About 3,3-dimethyl-1H-imidazol-3-ium-2-one

3,3-dimethyl-1H-imidazol-3-ium-2-one (PubChem CID 22494132) has the molecular formula C5H9N2O+ and a molecular weight of 113.14 g/mol. Its IUPAC name is 3,3-dimethyl-1H-imidazol-3-ium-2-one.

Molecular Properties

Compound Name3,3-dimethyl-1H-imidazol-3-ium-2-one
PubChem CID22494132
Molecular FormulaC5H9N2O+
Molecular Weight113.14 g/mol
Exact Mass113.07
IUPAC Name3,3-dimethyl-1H-imidazol-3-ium-2-one
SMILESC[N+]1(C)C=CNC1=O
InChIInChI=1S/C5H8N2O/c1-7(2)4-3-6-5(7)8/h3-4H,1-2H3/p+1
InChIKeyUVHLJRKIIXZGAE-UHFFFAOYSA-O
XLogP0.26
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.14
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1H-imidazol-3-ium-2-one?
The IUPAC name of 3,3-dimethyl-1H-imidazol-3-ium-2-one (CID 22494132) is 3,3-dimethyl-1H-imidazol-3-ium-2-one.
What is the SMILES notation for 3,3-dimethyl-1H-imidazol-3-ium-2-one?
The canonical SMILES for 3,3-dimethyl-1H-imidazol-3-ium-2-one is C[N+]1(C)C=CNC1=O.
What is the InChIKey of 3,3-dimethyl-1H-imidazol-3-ium-2-one?
The InChIKey is UVHLJRKIIXZGAE-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H8N2O/c1-7(2)4-3-6-5(7)8/h3-4H,1-2H3/p+1.
What are the key properties of 3,3-dimethyl-1H-imidazol-3-ium-2-one?
3,3-dimethyl-1H-imidazol-3-ium-2-one has a molecular weight of 113.14 g/mol, XLogP of 0.26, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1H-imidazol-3-ium-2-one is sourced from PubChem (CID 22494132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).