5-methyl-7-nitrobenzo[d]thiazol-2(3H)-one
Basic information
- CAS
131908-96-8- Standard SMILES
Cc1cc([N+](=O)[O-])c2sc(=O)[nH]c2c1- InChIKey
ZGYIOMXBAHBJHU-UHFFFAOYSA-N- Molecular formula
- C8H6N2O3S
- Average molar mass
- 210.21 g/mol
Names & identifiers
- Preferred name
- 5-methyl-7-nitrobenzo[d]thiazol-2(3H)-one
- IUPAC
- 5-methyl-7-nitro-3H-1,3-benzothiazol-2-one
- English name
- 2(3H)-Benzothiazolone,5-methyl-7-nitro-(9CI)
- Molecular formula
- C8H6N2O3S
- Molecular weight
- 210.21
Names & synonyms
131908-96-85-methyl-7-nitro-3H-1,3-benzothiazol-2-one2(3H)-Benzothiazolone,5-methyl-7-nitro-(9CI)5-methyl-7-nitrobenzo[d]thiazol-2(3H)-oneSCHEMBL9489085DB-2805922(3H)-BENZOTHIAZOLONE, 5-METHYL-7-NITRO-
Database identifiers
- CAS
131908-96-8
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 100 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 278
Physicochemical properties
- Density
- 1.516 · 1.516±0.06 g/cm3(Predicted)
- pka
- 9.16 · 9.16±0.20(Predicted)
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Compound notes
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