(3,5,5-trimethyl-2-oxido-4H-pyrazol-2-ium-3-yl) benzoate
Basic information
- CAS
65441-91-0- Standard SMILES
CC1(C)CC(C)(OC(=O)c2ccccc2)[N+]([O-])=N1- InChIKey
CMPXPCNRLQKVJF-UHFFFAOYSA-N- Molecular formula
- C13H16N2O3
- Average molar mass
- 248.28 g/mol
- Monoisotopic mass
- 248.11609238
Names & identifiers
- Preferred name
- (3,5,5-trimethyl-2-oxido-4H-pyrazol-2-ium-3-yl) benzoate
- IUPAC
- (3,5,5-trimethyl-2-oxido-4H-pyrazol-2-ium-3-yl) benzoate
Names & synonyms
65441-91-0NSC243007(3,5,5-trimethyl-2-oxido-4H-pyrazol-2-ium-3-yl) benzoateDTXSID60311407NSC-2430073,5,5-Trimethyl-2-oxo-4,5-dihydro-3H-2lambda~5~-pyrazol-3-yl benzoate
Database identifiers
- CAS
65441-91-0- PubChem CID
- 315941
- DTXSID
DTXSID60311407
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 67.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 372
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Compound notes
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