Basic information
- CAS
54252-42-5- Standard SMILES
CNc1c(C(C)=O)sc(Nc2ccccc2)c1[N+](=O)[O-]- InChIKey
KTFWWSWOOWKAPE-UHFFFAOYSA-N- Molecular formula
- C13H13N3O3S
- Average molar mass
- 291.33 g/mol
- Monoisotopic mass
- 291.06776246
Names & identifiers
- Preferred name
- 1-[5-Anilino-3-(methylamino)-4-nitrothiophen-2-yl]ethan-1-one
- IUPAC
- 1-[5-anilino-3-(methylamino)-4-nitrothiophen-2-yl]ethanone
Names & synonyms
54252-42-5DTXSID104952261-[5-Anilino-3-(methylamino)-4-nitrothiophen-2-yl]ethan-1-one
Database identifiers
- CAS
54252-42-5- PubChem CID
- 12377785
- DTXSID
DTXSID10495226
Properties
Computed structural properties
- XLogP
- 4.4
- Topological polar surface area
- 115 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 368
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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