Basic information
- CAS
89641-97-4- Standard SMILES
O=[N+]([O-])c1cccc2cnsc12- InChIKey
XYFHXKUXMXHTPU-UHFFFAOYSA-N- Molecular formula
- C7H4N2O2S
- Average molar mass
- 180.19 g/mol
- Monoisotopic mass
- 179.99934855
Names & identifiers
- Preferred name
- 1,2-Benzisothiazole, 7-nitro-
- IUPAC
- 7-nitro-1,2-benzothiazole
Names & synonyms
7-Nitro-1,2-benzisothiazole1,2-Benzisothiazole, 7-nitro-CCRIS 635089641-97-4BRN 1073803DTXSID30237802RefChem:215594DTXCID401602937-nitro-1,2-benzothiazole7-nitrobenzisothiazoleX6DYU86MKSSCHEMBL5441566
Show more names
SCHEMBL11055100XYFHXKUXMXHTPU-UHFFFAOYSA-NAKOS006372685DS-017104
Database identifiers
- CAS
89641-97-4- PubChem CID
- 198656
- DTXSID
DTXSID30237802- UNII
- X6DYU86MKS
- Nikkaji
- J414.039G
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 87 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 194
Related reactions
2 records
Compound notes
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