Basic information
- CAS
53945-63-4- Standard SMILES
N#CC12C3C4C5C3C1n1c(=O)n(-c3ccccc3)c(=O)n1C5C42- InChIKey
VMXWMNBAHBHUAA-UHFFFAOYSA-N- Molecular formula
- C17H12N4O2
- Average molar mass
- 304.3 g/mol
- Monoisotopic mass
- 304.09602564
Names & identifiers
- Preferred name
- 5,7-Dioxo-6-phenyl-4,6,8-triazahexacyclo[7.4.0.02,12.03,11.04,8.010,13]tridecane-1-carbonitrile
- IUPAC
- 5,7-dioxo-6-phenyl-4,6,8-triazahexacyclo[7.4.0.02,12.03,11.04,8.010,13]tridecane-1-carbonitrile
- English name
- 5,6,7,8-Ethanediylidene-1H-cyclobuta[d][1,2,4]triazolo[1,2-a]pyridazine-5a(5H)-carbonitrile, hexahydro-1,3-dioxo-2-phenyl- (9CI)
- Molecular formula
- C17H12N4O2
- Molecular weight
- 304.3
Names & synonyms
NSC25494053945-63-4NSC 254940RCL T188654AKOS024329737NSC-2549405,7-Dioxo-6-phenyl-4,6,8-triazahexacyclo[7.4.0.0~2,12~.0~3,11~.0~4,8~.0~10,13~]tridecane-1-carbonitrile5,6,7,8-Ethanediylidene-1H-cyclobuta[d][1,2,4]triazolo[1,2-a]pyridazine-5a(5H)-carbonitrile, hexahydro-1,3-dioxo-2-phenyl-5,6,7,8-Ethanediylidene-1H-cyclobuta[d][1,2,4]triazolo[1,2-a]pyridazine-5a(5H)-carbonitrile, hexahydro-1,3-dioxo-2-phenyl- (9CI)
Database identifiers
- CAS
53945-63-4- PubChem CID
- 429415
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 67.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 751
Physicochemical properties
- Boiling point
- 483.4 · 483.4±55.0 °C(Predicted)
- Density
- 1.79 · 1.79±0.1 g/cm3(Predicted)
- pka
- -1.41 · -1.41±0.40(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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