Basic information
- CAS
81599-81-7- Standard SMILES
O=c1n(-c2ccccc2)c(=O)n2n1C1C=CC2C2C3OC3C21- InChIKey
QLHSLXIBVPVVQW-UHFFFAOYSA-N- Molecular formula
- C16H13N3O3
- Average molar mass
- 295.29 g/mol
- Monoisotopic mass
- 295.09569129
Names & identifiers
- Preferred name
- 10-Phenyl-4-oxa-8,10,12-triazapentacyclo[5.5.2.02,6.03,5.08,12]tetradec-13-ene-9,11-dione
- IUPAC
- 10-phenyl-4-oxa-8,10,12-triazapentacyclo[5.5.2.02,6.03,5.08,12]tetradec-13-ene-9,11-dione
- English name
- 2,8-Etheno-4H-oxireno[3,4]cyclobuta[1,2-d][1,2,4]triazolo[1,2-a]pyridazine-4,6(5H)-dione, 1a,1b,2,8,8a,8b-hexahydro-5-phenyl-
- Molecular formula
- C16H13N3O3
- Molecular weight
- 295.29
Names & synonyms
NSC25491181599-81-7DTXSID70330427RCL T188743AKOS024329746NSC-2549115-Phenylhexahydro-4H-2,8-ethenooxireno[3,4]cyclobuta[1,2-d][1,2,4]triazolo[1,2-a]pyridazine-4,6(5H)-dione2,8-Etheno-4H-oxireno[3,4]cyclobuta[1,2-d][1,2,4]triazolo[1,2-a]pyridazine-4,6(5H)-dione, 1a,1b,2,8,8a,8b-hexahydro-5-phenyl-
Database identifiers
- CAS
81599-81-7- PubChem CID
- 429391
- DTXSID
DTXSID70330427
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 56.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 572
Physicochemical properties
- Boiling point
- 434.5 · 434.5±55.0 °C(Predicted)
- Density
- 1.67 · 1.67±0.1 g/cm3(Predicted)
- pka
- -2 · -2.00±0.20(Predicted)
Chemistry & industry
Suppliers1 total
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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