Basic information
- CAS
790289-72-4- Standard SMILES
O=C(CN1CCCCCC1)Nc1ccc([N+](=O)[O-])cc1Br- InChIKey
YKDNCLANBFWSSO-UHFFFAOYSA-N- Molecular formula
- C14H18BrN3O3
- Average molar mass
- 356.21 g/mol
- Monoisotopic mass
- 355.05315
Names & identifiers
- Preferred name
- 2-(azepan-1-yl)-N-(2-bromo-4-nitrophenyl)acetamide
- IUPAC
- 2-(azepan-1-yl)-N-(2-bromo-4-nitrophenyl)acetamide
Names & synonyms
2-(azepan-1-yl)-N-(2-bromo-4-nitrophenyl)acetamideMLS001171936CHEMBL1425062DTXSID501319938HMS2913B10AKOS034383209790289-72-4SMR000590908AB00728646-01Z46160186
Database identifiers
- CAS
790289-72-4- PubChem CID
- 4875011
- DTXSID
DTXSID501319938- ChEMBL
CHEMBL1425062
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 78.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 367
Experimental & physicochemical properties
Solubility3 [ug/mL] (The mean of the results at pH 7.4)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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