Basic information
- CAS
57269-30-4- Standard SMILES
CN1CC2CCN(C(=O)/C=C/c3ccc([N+](=O)[O-])s3)C1C2- InChIKey
SGMAKYJPZQNTQS-DUXPYHPUSA-N- Molecular formula
- C14H17N3O3S
- Average molar mass
- 307.37 g/mol
- Monoisotopic mass
- 307.09906259
Names & identifiers
- Preferred name
- 3,8-Diazabicyclo(3.2.1)octane, 8-methyl-3-((2'-nitrothien-5'-yl)vinyl)carbonyl-
- IUPAC
- (E)-1-(7-methyl-2,7-diazabicyclo[3.2.1]octan-2-yl)-3-(5-nitrothiophen-2-yl)prop-2-en-1-one
Names & synonyms
3,8-Diazabicyclo(3.2.1)octane, 8-methyl-3-((2'-nitrothien-5'-yl)vinyl)carbonyl-57269-30-4RefChem:1066213BRN 05662448-Methyl-3-((2'-nitrothien-5'-yl)vinyl)carbonyl-3,8-diazabicyclo(3.2.1)octane
Database identifiers
- CAS
57269-30-4- PubChem CID
- 6436675
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 97.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 465
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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