Basic information
- CAS
126921-96-8- Standard SMILES
N#Cc1c2c(c(-c3ccccc3)[nH]c1=O)CCC2- InChIKey
CLYBLLLSHHJFIW-UHFFFAOYSA-N- Molecular formula
- C15H12N2O
- Average molar mass
- 236.27 g/mol
Names & identifiers
- Preferred name
- 3-Oxo-1-phenyl-2,5,6,7-tetrahydrocyclopenta[c]pyridine-4-carbonitrile
- IUPAC
- 3-oxo-1-phenyl-2,5,6,7-tetrahydrocyclopenta[c]pyridine-4-carbonitrile
- English name
- 3-Oxo-1-phenyl-3,5,6,7-tetrahydro-2H-[2]pyrindine-4-carbonitrile
- Molecular formula
- C15H12N2O
- Molecular weight
- 236.27
Names & synonyms
3-oxo-1-phenyl-3,5,6,7-tetrahydro-2H-cyclopenta[c]pyridine-4-carbonitrileSTL5141903-oxo-1-phenyl-2,5,6,7-tetrahydrocyclopenta[c]pyridine-4-carbonitrileAKOS022348663AKOS0374918493-hydroxy-1-phenyl-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile3-Oxo-1-phenyl-3,5,6,7-tetrahydro-2H-[2]pyrindine-4-carbonitrile2H-Cyclopenta[c]pyridine-4-carbonitrile, 3,5,6,7-tetrahydro-3-oxo-1-phenyl-
Database identifiers
- CAS
126921-96-8
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 52.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 498
Physicochemical properties
- Melting point
- 300 °C · >300 °C
- Boiling point
- 546.3 · 546.3±50.0 °C(Predicted)
- Density
- 1.27 · 1.27±0.1 g/cm3(Predicted)
- pka
- 9.74 · 9.74±0.60(Predicted)
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers4 total
PHARMEKS Ltd.[email protected]
Interbioscreen Ltd.[email protected]
OTAVA-BB[email protected]
PRINCETON[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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