Basic information
- CAS
329734-31-8- Standard SMILES
COc1ccc(C2C(C#N)=C(N)N(c3cccc([N+](=O)[O-])c3)C3=C2C(=O)CCC3)cc1- InChIKey
XTUHPLJTENDZFX-UHFFFAOYSA-N- Molecular formula
- C23H20N4O4
- Average molar mass
- 416.4 g/mol
- Monoisotopic mass
- 416.14845513
Names & identifiers
- Preferred name
- 2-Amino-4-(4-methoxyphenyl)-1-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
- IUPAC
- 2-amino-4-(4-methoxyphenyl)-1-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
- English name
- 2-Amino-4-(4-methoxyphenyl)-1-(3-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
- Molecular formula
- C23H20N4O4
- Molecular weight
- 416.43
Names & synonyms
2-amino-4-(4-methoxyphenyl)-1-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrileAKOS024412681ST51233477SR-01000515798SR-01000515798-12-AMINO-4-(4-METHOXYPHENYL)-1-(3-NITROPHENYL)-5-OXO-1,4,5,6,7,8-HEXAHYDRO-3-QUINOLINECARBONITRILE3-Quinolinecarbonitrile, 2-amino-1,4,5,6,7,8-hexahydro-4-(4-methoxyphenyl)-1-(3-nitrophenyl)-5-oxo-
Database identifiers
- CAS
329734-31-8- PubChem CID
- 3692379
- EC Number
- 133-232-7
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 125 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 3
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 857
Physicochemical properties
- Boiling point
- 685.99 · 685.990±55.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.407 · 1.407±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 3.501 · 3.501±0.40(predicted)
Chemistry & industry
Suppliers2 total
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
SIGMA ALDRICH IRELAND LTD[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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