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

C12H14N2O4 — CID 2842224

IUPAC3-hydroxy-4,4-dimethyl-1-oxido-5-phenyl-2H-imidazol-1-ium-2-carboxylic acid
SMILESCC1(C)C(c2ccccc2)=[N+]([O-])C(C(=O)O)N1O
InChIInChI=1S/C12H14N2O4/c1-12(2)9(8-6-4-3-5-7-8)13(17)10(11(15)16)14(12)18/h3-7,10,18H,1-2H3,(H,15,16)
InChIKeySPOWEPPFOQIIAP-UHFFFAOYSA-N
MW250.25 g/mol
LogP0.88
Rot. Bonds2

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

3-hydroxy-4,4-dimethyl-1-oxido-5-phenyl-2H-imidazol-1-ium-2-carboxylic acid (PubChem CID 2842224) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is 3-hydroxy-4,4-dimethyl-1-oxido-5-phenyl-2H-imidazol-1-ium-2-carboxylic acid.

Molecular Properties

Compound Name3-hydroxy-4,4-dimethyl-1-oxido-5-phenyl-2H-imidazol-1-ium-2-carboxylic acid
PubChem CID2842224
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name3-hydroxy-4,4-dimethyl-1-oxido-5-phenyl-2H-imidazol-1-ium-2-carboxylic acid
SMILESCC1(C)C(c2ccccc2)=[N+]([O-])C(C(=O)O)N1O
InChIInChI=1S/C12H14N2O4/c1-12(2)9(8-6-4-3-5-7-8)13(17)10(11(15)16)14(12)18/h3-7,10,18H,1-2H3,(H,15,16)
InChIKeySPOWEPPFOQIIAP-UHFFFAOYSA-N
XLogP0.88
TPSA86.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-2-carboxylic acid?
The IUPAC name of 3-hydroxy-4,4-dimethyl-1-oxido-5-phenyl-2H-imidazol-1-ium-2-carboxylic acid (CID 2842224) is 3-hydroxy-4,4-dimethyl-1-oxido-5-phenyl-2H-imidazol-1-ium-2-carboxylic acid.
What is the SMILES notation for 3-hydroxy-4,4-dimethyl-1-oxido-5-phenyl-2H-imidazol-1-ium-2-carboxylic acid?
The canonical SMILES for 3-hydroxy-4,4-dimethyl-1-oxido-5-phenyl-2H-imidazol-1-ium-2-carboxylic acid is CC1(C)C(c2ccccc2)=[N+]([O-])C(C(=O)O)N1O.
What is the InChIKey of 3-hydroxy-4,4-dimethyl-1-oxido-5-phenyl-2H-imidazol-1-ium-2-carboxylic acid?
The InChIKey is SPOWEPPFOQIIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-12(2)9(8-6-4-3-5-7-8)13(17)10(11(15)16)14(12)18/h3-7,10,18H,1-2H3,(H,15,16).
What are the key properties of 3-hydroxy-4,4-dimethyl-1-oxido-5-phenyl-2H-imidazol-1-ium-2-carboxylic acid?
3-hydroxy-4,4-dimethyl-1-oxido-5-phenyl-2H-imidazol-1-ium-2-carboxylic acid has a molecular weight of 250.25 g/mol, XLogP of 0.88, 2 rotatable bonds, 2 hydrogen bond donors, and 4 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-2-carboxylic acid is sourced from PubChem (CID 2842224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).