1,2,3-Propanetrione, 1,3-dioxime
Basic information
- CAS
41886-31-1- Standard SMILES
O=C(/C=N/O)/C=N/O- InChIKey
ISKCMAJAPALGKY-GRSRPBPQSA-N- Molecular formula
- C3H4N2O3
- Average molar mass
- 116.08 g/mol
- Monoisotopic mass
- 116.02219199
Names & identifiers
- Preferred name
- 1,2,3-Propanetrione, 1,3-dioxime
- IUPAC
- (1E,3E)-1,3-bis(hydroxyimino)propan-2-one
- English name
- 1,3-Bis(hydroxyimino)propan-2-one
- Molecular formula
- C3H4N2O3
- Molecular weight
- 116.08
Names & synonyms
1,2,3-Propanetrione, 1,3-dioximeRefChem:105199741886-31-12-Oxomalonaldehyde dioxime(1E,3E)-1,3-BIS(HYDROXYIMINO)PROPAN-2-ONEDiisonitrosoacetoneBRN 1701879Diisonitrosoacetonstarbld0012355SCHEMBL9814667Propanedial, 2-oxo-, 1,3-dioxime1,3-Bis(hydroxyimino)propan-2-one
Database identifiers
- CAS
41886-31-1- PubChem CID
- 9554203
- Nikkaji
- J86.579F
Properties
Computed structural properties
- XLogP
- 0.6
- Topological polar surface area
- 82.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 114
Physicochemical properties
- Melting point
- 133 °C · 133 °C (decomp)
- Boiling point
- 217.07 °C · 217.07°C (rough estimate)
- Density
- 1.6363 · 1.6363 (rough estimate)
- refractive index
- 1.511 · 1.5110 (estimate)
- pka
- 7.48 · 7.48±0.10(Predicted)
- EWG's Food Scores
- 1 · 1
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…