Basic information
- CAS
79225-55-1- Standard SMILES
N#Cc1c(-c2ccccc2)c(-c2ccccc2)n[nH]c1=O- InChIKey
PPWYWNPYONMTBG-UHFFFAOYSA-N- Molecular formula
- C17H11N3O
- Average molar mass
- 273.29 g/mol
- Monoisotopic mass
- 273.09021197
Names & identifiers
- Preferred name
- 4-Pyridazinecarbonitrile, 2,3-dihydro-3-oxo-5,6-diphenyl-
- IUPAC
- 6-oxo-3,4-diphenyl-1H-pyridazine-5-carbonitrile
- English name
- 2,3-DIHYDRO-3-OXO-5,6-DIPHENYL-4-PYRIDAZINECARBONITRILE
- Molecular formula
- C17H11N3O
- Molecular weight
- 273.29
Names & synonyms
79225-55-14-Pyridazinecarbonitrile, 2,3-dihydro-3-oxo-5,6-diphenyl-DTXSID70229589RefChem:295988DTXCID70152080NSC 332423-oxo-5,6-diphenyl-2,3-dihydropyridazine-4-carbonitrileCHEMBL2280363-oxo-5,6-diphenyl-2,3-dihydro-4-pyridazinecarbonitrile6-oxo-3,4-diphenyl-1H-pyridazine-5-carbonitrileNSC33242Oprea1_535763
Show more names
MLS001181864SCHEMBL10975623SCHEMBL109817814-Pyridazinecarbonitrile,2,3-dihydro-3-oxo-5,6-diphenyl-PPWYWNPYONMTBG-UHFFFAOYSA-NHMS1664O17HMS2873B23BDBM50210325
Database identifiers
- CAS
79225-55-1- PubChem CID
- 95757
- DTXSID
DTXSID70229589- ChEMBL
CHEMBL228036- Nikkaji
- J3.490.428F
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 65.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 525
Experimental & physicochemical properties
Solubility17.2 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Melting point
- 274 · 274-275 °C
- Density
- 1.21 · 1.21±0.1 g/cm3(Predicted)
- pka
- 8.66 · 8.66±0.70(Predicted)
Chemistry & industry
Suppliers2 total
OTAVA-BB[email protected]
SPECS[email protected]
Related reactions
12 records
Compound notes
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