Basic information
- CAS
16844-42-1- Standard SMILES
O=c1c[n+](Cc2ccccc2)[nH]o1- InChIKey
GUBQLELJVCXLMV-UHFFFAOYSA-O- Molecular formula
- C9H9N2O2+
- Average molar mass
- 177.18 g/mol
- Monoisotopic mass
- 177.06640253
Names & identifiers
- Preferred name
- Benzyl sydnone
- IUPAC
- 3-benzyl-2H-oxadiazol-3-ium-5-one
- English name
- 3-benzylsydnone
- Molecular formula
- C6H5CH2C2H2N2O
- Molecular weight
- 0
Names & synonyms
Sydnone, 3-benzyl-Benzyl sydnone3-BenzylsydnoneSydnone, 3-(phenylmethyl)-DTXSID40328750RefChem:328708DTXCID60279856GUBQLELJVCXLMV-UHFFFAOYSA-N16844-42-13-benzyl-2H-oxadiazol-3-ium-5-oneNSC50486SCHEMBL3973184
Show more names
SCHEMBL29499489NSC-504863-Benzyl-1,2,3-oxadiazol-3-ium-5-olate #3-Benzyl-5-oxo-2,5-dihydro-1,2,3-oxadiazol-3-ium
Database identifiers
- CAS
16844-42-1- PubChem CID
- 413635
- DTXSID
DTXSID40328750
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 41.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 1
- Complexity
- 232
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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