2-amino-4-(2-chlorophenyl)-7-methyl-5-oxo-4H,5H-pyrano[4,3-b]pyran-3-carbonitrile
Basic information
- CAS
220986-34-5- Standard SMILES
Cc1cc2c(c(=O)o1)C(c1ccccc1Cl)C(C#N)=C(N)O2- InChIKey
NXJIUFBSYJBPKQ-UHFFFAOYSA-N- Molecular formula
- C16H11ClN2O3
- Average molar mass
- 314.72 g/mol
- Monoisotopic mass
- 314.0458199
Names & identifiers
- Preferred name
- 2-amino-4-(2-chlorophenyl)-7-methyl-5-oxo-4H,5H-pyrano[4,3-b]pyran-3-carbonitrile
- IUPAC
- 2-amino-4-(2-chlorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
- English name
- 4H,5H-Pyrano[4,3-b]pyran-3-carbonitrile, 2-amino-4-(2-chlorophenyl)-7-methyl-5-oxo-
- Molecular formula
- C16H11ClN2O3
- Molecular weight
- 314.72
Names & synonyms
220986-34-52-amino-4-(2-chlorophenyl)-7-methyl-5-oxo-4H,5H-pyrano[4,3-b]pyran-3-carbonitrile2-amino-4-(2-chlorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile4H,5H-Pyrano[4,3-b]pyran-3-carbonitrile, 2-amino-4-(2-chlorophenyl)-7-methyl-5-oxo-DTXSID80385206STK007831AKOS000558557AKOS016349275ST071312AB00074102-01AK-777/09836050SR-01000408494
Show more names
SR-01000408494-12-amino-4-(2-chlorophenyl)-7-methyl-5-oxo-4,5-dihydropyrano[4,3-b]pyran-3-carbonitrile
Database identifiers
- CAS
220986-34-5- PubChem CID
- 2828678
- DTXSID
DTXSID80385206- Nikkaji
- J3.466.572I
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 85.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 668
Physicochemical properties
- Melting point
- 270 · 270-271 °C(Solv: N,N-dimethylformamide (68-12-2); water (7732-18-5))
- Boiling point
- 579.3 · 579.3±50.0 °C(Predicted)
- Density
- 1.47 · 1.47±0.1 g/cm3(Predicted)
- pka
- 2.86 · 2.86±0.60(Predicted)
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Compound notes
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