3-Oxo-3,5,6,7,8,9-hexahydropyrimido[1,6-a]azepine-4-carbonitrile

Base Information

• Chemical Name: 3-Oxo-3,5,6,7,8,9-hexahydropyrimido[1,6-a]azepine-4-carbonitrile
• CAS No.: 76140-89-1
• Molecular Formula: C₁₀H₁₁N₃O
• Molecular Weight: 189.217
• DSSTox Substance ID: DTXSID801170383
• ChEMBL ID: CHEMBL1393372

Synonyms:Cambridge id 5219753;MLS000104260;CHEMBL1393372;DTXSID801170383;HMS1579O05;HMS2283C12;SMR000054195;SR-01000484184;SR-01000484184-1;3,5,6,7,8,9-Hexahydro-3-oxopyrimido[1,6-a]azepine-4-carbonitrile;3-Oxo-3,5,6,7,8,9-hexahydropyrimido[1,6-a]azepine-4-carbonitrile;Pyrimido[1,6-a]azepine-3-one, 4-cyano-3,5,6,7,8,9-hexahydro-;3-Oxo-3,5,6,7,8,9-hexahydropyrimido[1,6-a]azepine-4-carbonitrile #;76140-89-1

Chemical Property of 3-Oxo-3,5,6,7,8,9-hexahydropyrimido[1,6-a]azepine-4-carbonitrile

Chemical Property:

• XLogP3: 0.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 189.090211983
• Heavy Atom Count: 14
• Complexity: 372

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MSDS Files:

Useful:

• Canonical SMILES: C1CCC2=C(C(=O)N=CN2CC1)C#N

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