Basic information
- CAS
30742-61-1- Standard SMILES
O=Cc1cc([N+](=O)[O-])ccc1N1CCCCCC1- InChIKey
MPXAIDUYLTVOKF-UHFFFAOYSA-N- Molecular formula
- C13H16N2O3
- Average molar mass
- 248.28 g/mol
- Monoisotopic mass
- 248.11609238
Names & identifiers
- Preferred name
- 2-(Hexahydro-1H-azepin-1-yl)-5-nitrobenzaldehyde
- IUPAC
- 2-(azepan-1-yl)-5-nitrobenzaldehyde
Names & synonyms
30742-61-12-(Hexahydro-1H-azepin-1-yl)-5-nitrobenzaldehydeRefChem:2541002-(1-azepanyl)-5-nitrobenzaldehyde5-nitro-2-(1-azepanyl)benzaldehydeOprea1_328886DTXSID201235911SBB100415AKOS0003454222-azaperhydroepinyl-5-nitrobenzaldehyde2-(AZEPAN-1-YL)-5-NITROBENZALDEHYDEAG-205/07681055
Database identifiers
- CAS
30742-61-1- PubChem CID
- 11601244
- DTXSID
DTXSID201235911
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 66.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 295
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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