Basic information
- CAS
65441-97-6- Standard SMILES
COc1ccc(C(=O)OC2(C)CC(C)(C)N=[N+]2[O-])cc1- InChIKey
VEMUAOIRRBAELB-UHFFFAOYSA-N- Molecular formula
- C14H18N2O4
- Average molar mass
- 278.3 g/mol
- Monoisotopic mass
- 278.12665706
Names & identifiers
- Preferred name
- (3,5,5-trimethyl-2-oxido-4H-pyrazol-2-ium-3-yl) 4-methoxybenzoate
- IUPAC
- (3,5,5-trimethyl-2-oxido-4H-pyrazol-2-ium-3-yl) 4-methoxybenzoate
Names & synonyms
65441-97-6NSC264707(3,5,5-trimethyl-2-oxido-4H-pyrazol-2-ium-3-yl) 4-methoxybenzoateDTXSID30312941NSC-2647073,5,5-Trimethyl-2-oxo-4,5-dihydro-3H-2lambda~5~-pyrazol-3-yl 4-methoxybenzoate
Database identifiers
- CAS
65441-97-6- PubChem CID
- 319697
- DTXSID
DTXSID30312941
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 76.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 413
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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