(7-Nitro-2,1-benzisothiazol-3-yl)(cyano)acetic acid ethyl ester

Base Information

• Chemical Name: (7-Nitro-2,1-benzisothiazol-3-yl)(cyano)acetic acid ethyl ester
• CAS No.: 109380-31-6
• Molecular Formula: C12H9 N3 O4 S
• DSSTox Substance ID: DTXSID601030765
• Nikkaji Number: J629.892C

Synonyms:DTXSID601030765;(7-Nitro-2,1-benzisothiazol-3-yl)(cyano)acetic acid ethyl ester;alpha-Cyano-7-nitro-2,1-benzisothiazole-3-acetic acid, ethyl ester;109380-31-6

Chemical Property of (7-Nitro-2,1-benzisothiazol-3-yl)(cyano)acetic acid ethyl ester

Chemical Property:

• XLogP3: 2.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 291.03137695
• Heavy Atom Count: 20
• Complexity: 444

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MSDS Files:

Useful:

• Canonical SMILES: CCOC(=O)C(C#N)C1=C2C=CC=C(C2=NS1)[N+](=O)[O-]

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